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CHEMBRIDGE-ZINC00124441

 MMsINC code: MMs00589852
Type: Neutral
Formula: C8H6N6O
SMILES:   O=C(N)c1c2n(nc1)C(N)=C(C=N2)C#N
InChI:   InChI=1/C8H6N6O/c9-1-4-2-12-8-5(7(11)15)3-13-14(8)6(4)10/h2-3H,10H2,(H2,11,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.177 g/mol  logS: -1.28964  SlogP: -0.651216  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.2106e-07  Sterimol/B1: 2.09634  Sterimol/B2: 2.09816  Sterimol/B3: 2.48647
  Sterimol/B4: 5.69542  Sterimol/L: 13.0518 
 
 Surface and Volume Properties
  Accessible surface: 375.487  Positive charged surface: 235.142  Negative charged surface: 140.344  Volume: 170.5
  Hydrophobic surface: 97.1926  Hydrophilic surface: 278.2944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.