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ENAMINE-ZINC05013115

 MMsINC code: MMs01574103
Type: Neutral
Formula: C15H10N4O
SMILES:   Oc1ccc(cc1)-c1nc-2n(n1)C=Nc1c-2cccc1
InChI:   InChI=1/C15H10N4O/c20-11-7-5-10(6-8-11)14-17-15-12-3-1-2-4-13(12)16-9-19(15)18-14/h1-9,20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.272 g/mol  logS: -5.44348  SlogP: 2.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00145  Sterimol/B1: 2.12927  Sterimol/B2: 2.20499  Sterimol/B3: 2.52589
  Sterimol/B4: 6.88484  Sterimol/L: 16.0038 
 
 Surface and Volume Properties
  Accessible surface: 477.956  Positive charged surface: 282.87  Negative charged surface: 195.086  Volume: 241
  Hydrophobic surface: 353.544  Hydrophilic surface: 124.412
 
 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.