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PUBCHEM-ZINC01995449

 MMsINC code: MMs02838710
Type: Neutral
Formula: C11H10N2O2
SMILES:   Oc1ccc(cc1)C(=O)Cn1ccnc1
InChI:   InChI=1/C11H10N2O2/c14-10-3-1-9(2-4-10)11(15)7-13-6-5-12-8-13/h1-6,8,14H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -1.62041  SlogP: 1.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060111  Sterimol/B1: 2.47679  Sterimol/B2: 3.46289  Sterimol/B3: 3.74034
  Sterimol/B4: 5.0316  Sterimol/L: 14.0006 
 
 Surface and Volume Properties
  Accessible surface: 405.404  Positive charged surface: 264.377  Negative charged surface: 141.027  Volume: 193.5
  Hydrophobic surface: 292.23  Hydrophilic surface: 113.174
 
 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.