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OAKWOOD-ZINC04243625

MMsINC code: MMs02548809

Type: Neutral
Formula: C8H10N4
SMILES:   [nH]1nc(cc1)-c1cnn(C)c1C
InChI:   InChI=1/C8H10N4/c1-6-7(5-10-12(6)2)8-3-4-9-11-8/h3-5H,1-2H3,(H,9,11)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -0.85954  SlogP: 1.47782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206658  Sterimol/B1: 1.969  Sterimol/B2: 2.10281  Sterimol/B3: 2.51181
  Sterimol/B4: 5.99802  Sterimol/L: 11.8386 
 
 Surface and Volume Properties
  Accessible surface: 354.758  Positive charged surface: 247.558  Negative charged surface: 101.526  Volume: 161.25
  Hydrophobic surface: 246.141  Hydrophilic surface: 108.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.