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CHEMBRIDGE-ZINC00229104

 MMsINC code: MMs00596890
Type: Neutral
Formula: C12H12N4O
SMILES:   Oc1c(cccc1\C=N/n1cnnc1)CC=C
InChI:   InChI=1/C12H12N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-9,17H,1,4H2/b15-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.255 g/mol  logS: -2.68074  SlogP: 1.59437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084853  Sterimol/B1: 2.50811  Sterimol/B2: 3.74282  Sterimol/B3: 4.06685
  Sterimol/B4: 4.72526  Sterimol/L: 13.3234 
 
 Surface and Volume Properties
  Accessible surface: 430.488  Positive charged surface: 270.369  Negative charged surface: 160.119  Volume: 219.875
  Hydrophobic surface: 264.941  Hydrophilic surface: 165.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.