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ASINEX-ZINC00450403

 MMsINC code: MMs00135271
Type: Neutral
Formula: C14H7N5
SMILES:   n1nn(c2cc(C#N)c(cc12)C#N)-c1ccccc1
InChI:   InChI=1/C14H7N5/c15-8-10-6-13-14(7-11(10)9-16)19(18-17-13)12-4-2-1-3-5-12/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.245 g/mol  logS: -3.57639  SlogP: 2.16387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023875  Sterimol/B1: 2.57786  Sterimol/B2: 2.74543  Sterimol/B3: 4.50126
  Sterimol/B4: 5.38831  Sterimol/L: 14.5527 
 
 Surface and Volume Properties
  Accessible surface: 453.211  Positive charged surface: 183.958  Negative charged surface: 269.254  Volume: 228.375
  Hydrophobic surface: 252.999  Hydrophilic surface: 200.212
 
 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.