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CHEMBRIDGE-ZINC00431465

 MMsINC code: MMs00612638
Type: Neutral
Formula: C10H14N4O
SMILES:   O=C(\C=C(/Nc1nc(cc(n1)C)C)\N)C
InChI:   InChI=1/C10H14N4O/c1-6-4-7(2)13-10(12-6)14-9(11)5-8(3)15/h4-5H,11H2,1-3H3,(H,12,13,14)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.249 g/mol  logS: -1.97012  SlogP: 0.89444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.016957  Sterimol/B1: 1.969  Sterimol/B2: 2.50394  Sterimol/B3: 2.52673
  Sterimol/B4: 7.09371  Sterimol/L: 14.0834 
 
 Surface and Volume Properties
  Accessible surface: 441.226  Positive charged surface: 303.88  Negative charged surface: 137.346  Volume: 204.375
  Hydrophobic surface: 320.518  Hydrophilic surface: 120.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.