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PUBCHEM-ZINC04661295

 MMsINC code: MMs03149018
Type: Ionized
Formula: C21H17N4O3-
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)/p-1/b14-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.392 g/mol  logS: -3.53173  SlogP: 2.06409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0279618  Sterimol/B1: 2.1418  Sterimol/B2: 3.20086  Sterimol/B3: 3.64728
  Sterimol/B4: 8.42103  Sterimol/L: 18.899 
 
 Surface and Volume Properties
  Accessible surface: 626.671  Positive charged surface: 363.802  Negative charged surface: 262.869  Volume: 348.125
  Hydrophobic surface: 504.026  Hydrophilic surface: 122.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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