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ASINEX-ZINC04595804

 MMsINC code: MMs00354729
Type: Neutral
Formula: C9H10N4O
SMILES:   o1nc2c(n1)cccc2\N=C\N(C)C
InChI:   InChI=1/C9H10N4O/c1-13(2)6-10-7-4-3-5-8-9(7)12-14-11-8/h3-6H,1-2H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.206 g/mol  logS: -1.92668  SlogP: 1.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572317  Sterimol/B1: 2.49662  Sterimol/B2: 3.18332  Sterimol/B3: 3.89374
  Sterimol/B4: 5.28486  Sterimol/L: 12.1742 
 
 Surface and Volume Properties
  Accessible surface: 395.77  Positive charged surface: 286.313  Negative charged surface: 109.457  Volume: 179.375
  Hydrophobic surface: 280.618  Hydrophilic surface: 115.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.