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CHEMBRIDGE-ZINC00296659

 MMsINC code: MMs00603090
Type: Neutral
Formula: C11H16N4O
SMILES:   O=C(C\C(=N\Nc1nc(cc(n1)C)C)\C)C
InChI:   InChI=1/C11H16N4O/c1-7-5-8(2)13-11(12-7)15-14-9(3)6-10(4)16/h5H,6H2,1-4H3,(H,12,13,15)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.276 g/mol  logS: -1.89718  SlogP: 1.86034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354294  Sterimol/B1: 1.969  Sterimol/B2: 2.85548  Sterimol/B3: 3.39112
  Sterimol/B4: 6.99235  Sterimol/L: 14.9383 
 
 Surface and Volume Properties
  Accessible surface: 488.517  Positive charged surface: 324.273  Negative charged surface: 164.244  Volume: 225.125
  Hydrophobic surface: 398.527  Hydrophilic surface: 89.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.