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APOLLO-ZINC00095426

 MMsINC code: MMs00042659
Type: Neutral
Formula: C9H10N4O
SMILES:   O=C(C)C=1N=Nc2n(nc(c2)C)C=1C
InChI:   InChI=1/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.206 g/mol  logS: -1.54035  SlogP: 2.06632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220597  Sterimol/B1: 2.32703  Sterimol/B2: 2.51697  Sterimol/B3: 3.93125
  Sterimol/B4: 4.08021  Sterimol/L: 12.6711 
 
 Surface and Volume Properties
  Accessible surface: 385.743  Positive charged surface: 207.197  Negative charged surface: 178.546  Volume: 177.375
  Hydrophobic surface: 341.96  Hydrophilic surface: 43.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.