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ASINEX-ZINC00432675

 MMsINC code: MMs00134674
Type: Neutral
Formula: C11H13N3O
SMILES:   O(C)c1ccc(cc1)-c1c(n[nH]c1N)C
InChI:   InChI=1/C11H13N3O/c1-7-10(11(12)14-13-7)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -2.64321  SlogP: 1.97592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100377  Sterimol/B1: 2.04835  Sterimol/B2: 3.05498  Sterimol/B3: 3.53201
  Sterimol/B4: 6.80794  Sterimol/L: 13.1733 
 
 Surface and Volume Properties
  Accessible surface: 416.417  Positive charged surface: 288.257  Negative charged surface: 128.16  Volume: 201.125
  Hydrophobic surface: 295.284  Hydrophilic surface: 121.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.