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PUBCHEM-ZINC02135726

 MMsINC code: MMs02875011
Type: Neutral
Formula: C14H12N2O2
SMILES:   O(N=C=O)Cc1ccc(cc1)-c1ccc(N)cc1
InChI:   InChI=1/C14H12N2O2/c15-14-7-5-13(6-8-14)12-3-1-11(2-4-12)9-18-16-10-17/h1-8H,9,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.53927  SlogP: 2.9696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0351914  Sterimol/B1: 2.30532  Sterimol/B2: 2.42845  Sterimol/B3: 4.77513
  Sterimol/B4: 4.82709  Sterimol/L: 16.9115 
 
 Surface and Volume Properties
  Accessible surface: 481.222  Positive charged surface: 266.393  Negative charged surface: 203.758  Volume: 233.375
  Hydrophobic surface: 293.607  Hydrophilic surface: 187.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.