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PUBCHEM-ZINC04661295

 MMsINC code: MMs03149015
Type: Neutral
Formula: C21H18N4O3
SMILES:   O=C/1c2c(n(nc2C)-c2ncccc2)CC\C\1=C/Nc1ccccc1C(O)=O
InChI:   InChI=1/C21H18N4O3/c1-13-19-17(25(24-13)18-8-4-5-11-22-18)10-9-14(20(19)26)12-23-16-7-3-2-6-15(16)21(27)28/h2-8,11-12,23H,9-10H2,1H3,(H,27,28)/b14-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -3.27128  SlogP: 3.39879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0148238  Sterimol/B1: 2.27448  Sterimol/B2: 2.55874  Sterimol/B3: 3.46652
  Sterimol/B4: 8.36554  Sterimol/L: 18.7546 
 
 Surface and Volume Properties
  Accessible surface: 622.432  Positive charged surface: 391.663  Negative charged surface: 230.769  Volume: 345.75
  Hydrophobic surface: 495.819  Hydrophilic surface: 126.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03149018
PUBCHEM-ZINC04661295


MMs03149017
PUBCHEM-ZINC04661295


MMs03149016
PUBCHEM-ZINC04661295