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KEYORGANICS-ZINC00167702

 MMsINC code: MMs02092805
Type: Neutral
Formula: C9H10N4O2
SMILES:   O(C(=O)C=1C=Nc2n(nc(c2)C)C=1N)C
InChI:   InChI=1/C9H10N4O2/c1-5-3-7-11-4-6(9(14)15-2)8(10)13(7)12-5/h3-4H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.205 g/mol  logS: -1.38171  SlogP: 0.20772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011329  Sterimol/B1: 2.39406  Sterimol/B2: 2.51622  Sterimol/B3: 3.66348
  Sterimol/B4: 4.21012  Sterimol/L: 13.9579 
 
 Surface and Volume Properties
  Accessible surface: 407.858  Positive charged surface: 292.424  Negative charged surface: 115.434  Volume: 186.25
  Hydrophobic surface: 272.494  Hydrophilic surface: 135.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.