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NIH-ZINC00475063

 MMsINC code: MMs02521841
Type: Neutral
Formula: C12H14N2O
SMILES:   O=C(N(CC=C)CC=C)c1ccncc1
InChI:   InChI=1/C12H14N2O/c1-3-9-14(10-4-2)12(15)11-5-7-13-8-6-11/h3-8H,1-2,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -1.15934  SlogP: 1.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077723  Sterimol/B1: 2.94724  Sterimol/B2: 3.08987  Sterimol/B3: 3.31774
  Sterimol/B4: 6.89102  Sterimol/L: 11.9373 
 
 Surface and Volume Properties
  Accessible surface: 421.368  Positive charged surface: 269.343  Negative charged surface: 152.024  Volume: 210.5
  Hydrophobic surface: 269.851  Hydrophilic surface: 151.517
 
 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.