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CHEMBRIDGE-ZINC00031317

MMsINC code: MMs00583817

Type: Neutral
Formula: C14H12N2O
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H12N2O/c1-17-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.263 g/mol  logS: -4.54062  SlogP: 3.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00368164  Sterimol/B1: 2.37456  Sterimol/B2: 2.37457  Sterimol/B3: 3.50142
  Sterimol/B4: 4.68914  Sterimol/L: 15.8514 
 
 Surface and Volume Properties
  Accessible surface: 454.399  Positive charged surface: 286.035  Negative charged surface: 168.363  Volume: 222.75
  Hydrophobic surface: 408.33  Hydrophilic surface: 46.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.