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MAYBRIDGE-ZINC00095170

 MMsINC code: MMs02130904
Type: Neutral
Formula: C8H10N6O
SMILES:   O=C(NN)C=1N=Nc2n(nc(c2)C)C=1C
InChI:   InChI=1/C8H10N6O/c1-4-3-6-11-12-7(8(15)10-9)5(2)14(6)13-4/h3H,9H2,1-2H3,(H,10,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.209 g/mol  logS: -1.46013  SlogP: 0.46722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455563  Sterimol/B1: 2.48457  Sterimol/B2: 3.30682  Sterimol/B3: 3.64681
  Sterimol/B4: 4.625  Sterimol/L: 13.4321 
 
 Surface and Volume Properties
  Accessible surface: 404.724  Positive charged surface: 219.424  Negative charged surface: 185.3  Volume: 182.375
  Hydrophobic surface: 261.329  Hydrophilic surface: 143.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.