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CHEMDIV-ZINC06751093

 MMsINC code: MMs01013976
Type: Neutral
Formula: C13H10N2O2
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1-n1cccc1
InChI:   InChI=1/C13H10N2O2/c16-13(17)11-12(15-7-3-4-8-15)9-5-1-2-6-10(9)14-11/h1-8,14H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.235 g/mol  logS: -1.95819  SlogP: 2.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713244  Sterimol/B1: 2.49015  Sterimol/B2: 3.20576  Sterimol/B3: 3.52355
  Sterimol/B4: 7.56759  Sterimol/L: 12.1636 
 
 Surface and Volume Properties
  Accessible surface: 428.677  Positive charged surface: 228.655  Negative charged surface: 195.307  Volume: 212.375
  Hydrophobic surface: 292.798  Hydrophilic surface: 135.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01013977
CHEMDIV-ZINC06751093