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ASINEX-ZINC00123123

 MMsINC code: MMs00078748
Type: Neutral
Formula: C16H12N4
SMILES:   n1n(nc2c1cc(N)cc2)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H12N4/c17-12-8-9-14-15(10-12)19-20(18-14)16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.3 g/mol  logS: -4.47329  SlogP: 3.1559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322402  Sterimol/B1: 2.38173  Sterimol/B2: 2.86348  Sterimol/B3: 3.67378
  Sterimol/B4: 7.08192  Sterimol/L: 14.9352 
 
 Surface and Volume Properties
  Accessible surface: 484.464  Positive charged surface: 256.816  Negative charged surface: 217.268  Volume: 249.875
  Hydrophobic surface: 384.65  Hydrophilic surface: 99.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.