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PUBCHEM-ZINC04661295

 MMsINC code: MMs03149016
Type: Tautomer
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)=123.028 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: 0.01884  Sterimol/B1: 1.969  Sterimol/B2: 2.62734  Sterimol/B3: 3.34838
  Sterimol/B4: 9.64607  Sterimol/L: 18.3971 
 
 Surface and Volume Properties
  Accessible surface: 627.392  Positive charged surface: 381.824  Negative charged surface: 245.569  Volume: 346
  Hydrophobic surface: 482.354  Hydrophilic surface: 145.038
 
 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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Parent related molecule:


MMs03149015
PUBCHEM-ZINC04661295