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PUBCHEM-ZINC02136149

 MMsINC code: MMs02875270
Type: Neutral
Formula: C14H12N2O2
SMILES:   O(N=C=O)Cc1cc(ccc1)-c1cc(N)ccc1
InChI:   InChI=1/C14H12N2O2/c15-14-6-2-5-13(8-14)12-4-1-3-11(7-12)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)=77.6119 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: 0.0393873  Sterimol/B1: 2.54869  Sterimol/B2: 2.95164  Sterimol/B3: 3.9173
  Sterimol/B4: 7.39557  Sterimol/L: 15.4105 
 
 Surface and Volume Properties
  Accessible surface: 483.178  Positive charged surface: 265.546  Negative charged surface: 206.56  Volume: 232.375
  Hydrophobic surface: 294.404  Hydrophilic surface: 188.774
 
 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.