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PUBCHEM-ZINC05997672

 MMsINC code: MMs03481688
Type: Neutral
Formula: C14H12N4O
SMILES:   O=C(NC1CC1)\C(=C\c1c2-c([nH]ccc2)nc1)\C#N
InChI:   InChI=1/C14H12N4O/c15-7-9(14(19)18-11-3-4-11)6-10-8-17-13-12(10)2-1-5-16-13/h1-2,5-6,8,11H,3-4H2,(H,16,17)(H,18,19)/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -3.71755  SlogP: 1.70008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345675  Sterimol/B1: 2.46843  Sterimol/B2: 3.05545  Sterimol/B3: 3.31686
  Sterimol/B4: 5.7055  Sterimol/L: 15.9833 
 
 Surface and Volume Properties
  Accessible surface: 494.508  Positive charged surface: 274.365  Negative charged surface: 214.406  Volume: 245.125
  Hydrophobic surface: 286.832  Hydrophilic surface: 207.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.