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ENAMINE-ZINC04815237

 MMsINC code: MMs01552988
Type: Neutral
Formula: C7H10N4O
SMILES:   OC(Nc1nc(cc(n1)C)C)=N
InChI:   InChI=1/C7H10N4O/c1-4-3-5(2)10-7(9-4)11-6(8)12/h3H,1-2H3,(H3,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.184 g/mol  logS: -1.5836  SlogP: 0.99811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022715  Sterimol/B1: 1.969  Sterimol/B2: 2.51211  Sterimol/B3: 2.51338
  Sterimol/B4: 6.81263  Sterimol/L: 11.4973 
 
 Surface and Volume Properties
  Accessible surface: 365.921  Positive charged surface: 255.717  Negative charged surface: 110.204  Volume: 156.625
  Hydrophobic surface: 207.456  Hydrophilic surface: 158.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.