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CHEMBRIDGE-ZINC03998130

 MMsINC code: MMs00758275
Type: Tautomer
Formula: C16H11N3O
SMILES:   Oc1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H11N3O/c17-10-12(9-11-5-7-13(20)8-6-11)16-18-14-3-1-2-4-15(14)19-16/h1-9,20H,(H,18,19)/b12-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.284 g/mol  logS: -3.90869  SlogP: 3.33268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685049  Sterimol/B1: 2.89354  Sterimol/B2: 3.41225  Sterimol/B3: 3.42274
  Sterimol/B4: 8.36688  Sterimol/L: 12.4422 
 
 Surface and Volume Properties
  Accessible surface: 475.851  Positive charged surface: 262.82  Negative charged surface: 213.032  Volume: 249.25
  Hydrophobic surface: 327.015  Hydrophilic surface: 148.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00758274
CHEMBRIDGE-ZINC03998130