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NCID-ZINC01679263

 MMsINC code: MMs02313874
Type: Neutral
Formula: C13H12N2O2
SMILES:   O1CC\C(=C/c2ccc(NCC#N)cc2)\C1=O
InChI:   InChI=1/C13H12N2O2/c14-6-7-15-12-3-1-10(2-4-12)9-11-5-8-17-13(11)16/h1-4,9,15H,5,7-8H2/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.48661  SlogP: 1.95238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262375  Sterimol/B1: 2.097  Sterimol/B2: 3.14017  Sterimol/B3: 3.62548
  Sterimol/B4: 4.696  Sterimol/L: 15.5053 
 
 Surface and Volume Properties
  Accessible surface: 447.753  Positive charged surface: 266.764  Negative charged surface: 180.989  Volume: 220.875
  Hydrophobic surface: 268.783  Hydrophilic surface: 178.97
 
 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.