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PUBCHEM-ZINC00032542

 MMsINC code: MMs02627846
Type: Neutral
Formula: C9H10N6O2
SMILES:   O=C1NC(=NC(=O)N1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C9H10N6O2/c1-4-3-5(2)11-6(10-4)12-7-13-8(16)15-9(17)14-7/h3H,1-2H3,(H3,10,11,12,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-62.1525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.219 g/mol  logS: -2.47498  SlogP: 0.29414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123328  Sterimol/B1: 1.969  Sterimol/B2: 2.51219  Sterimol/B3: 2.5143
  Sterimol/B4: 6.77976  Sterimol/L: 13.3867 
 
 Surface and Volume Properties
  Accessible surface: 425.863  Positive charged surface: 273.982  Negative charged surface: 151.881  Volume: 202.125
  Hydrophobic surface: 202.672  Hydrophilic surface: 223.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.