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PUBCHEM-ZINC00968680

 MMsINC code: MMs02746222
Type: Neutral
Formula: C13H10N2O
SMILES:   O=C1c2c(N(c3ncccc13)C)cccc2
InChI:   InChI=1/C13H10N2O/c1-15-11-7-3-2-5-9(11)12(16)10-6-4-8-14-13(10)15/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.236 g/mol  logS: -2.61658  SlogP: 2.3939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194745  Sterimol/B1: 1.9947  Sterimol/B2: 2.12705  Sterimol/B3: 2.7294
  Sterimol/B4: 7.17691  Sterimol/L: 12.1435 
 
 Surface and Volume Properties
  Accessible surface: 396.514  Positive charged surface: 261.664  Negative charged surface: 134.85  Volume: 202
  Hydrophobic surface: 344.474  Hydrophilic surface: 52.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.