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NCID-ZINC05161215

 MMsINC code: MMs02445554
Type: Neutral
Formula: C14H10N4
SMILES:   N(/N=Nc1ccccc1)=C(/C#N)\c1ccccc1
InChI:   InChI=1/C14H10N4/c15-11-14(12-7-3-1-4-8-12)17-18-16-13-9-5-2-6-10-13/h1-10H/b17-14-,18-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.262 g/mol  logS: -4.13713  SlogP: 3.69818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377006  Sterimol/B1: 2.53314  Sterimol/B2: 2.85781  Sterimol/B3: 2.91506
  Sterimol/B4: 7.84954  Sterimol/L: 13.3187 
 
 Surface and Volume Properties
  Accessible surface: 460.468  Positive charged surface: 220.013  Negative charged surface: 237.789  Volume: 234.375
  Hydrophobic surface: 363.443  Hydrophilic surface: 97.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.