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ASINEX-ZINC06678068

 MMsINC code: MMs00442448
Type: Neutral
Formula: C12H15N3O2
SMILES:   O(C)c1ccc(cc1)-c1c(n[nH]c1N)COC
InChI:   InChI=1/C12H15N3O2/c1-16-7-10-11(12(13)15-14-10)8-3-5-9(17-2)6-4-8/h3-6H,7H2,1-2H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.271 g/mol  logS: -2.59894  SlogP: 2.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105195  Sterimol/B1: 2.05337  Sterimol/B2: 2.79638  Sterimol/B3: 3.60799
  Sterimol/B4: 9.01228  Sterimol/L: 12.8755 
 
 Surface and Volume Properties
  Accessible surface: 463.526  Positive charged surface: 354.239  Negative charged surface: 109.288  Volume: 228.625
  Hydrophobic surface: 326.201  Hydrophilic surface: 137.325
 
 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.