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CHEMBRIDGE-ZINC00618861

 MMsINC code: MMs00635505
Type: Neutral
Formula: C15H11N3O2
SMILES:   o1cnnc1-c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H11N3O2/c19-14(11-4-2-1-3-5-11)17-13-8-6-12(7-9-13)15-18-16-10-20-15/h1-10H,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -5.3219  SlogP: 2.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104308  Sterimol/B1: 2.4025  Sterimol/B2: 2.64856  Sterimol/B3: 3.74591
  Sterimol/B4: 3.99223  Sterimol/L: 17.4794 
 
 Surface and Volume Properties
  Accessible surface: 486.51  Positive charged surface: 263.698  Negative charged surface: 222.812  Volume: 247.625
  Hydrophobic surface: 343.361  Hydrophilic surface: 143.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.