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ASINEX-ZINC00150111

 MMsINC code: MMs00082850
Type: Neutral
Formula: C13H14ClN3O
SMILES:   Clc1cc(Nc2nc(cc(n2)C)C)ccc1OC
InChI:   InChI=1/C13H14ClN3O/c1-8-6-9(2)16-13(15-8)17-10-4-5-12(18-3)11(14)7-10/h4-7H,1-3H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.728 g/mol  logS: -3.92125  SlogP: 3.49904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424923  Sterimol/B1: 2.06113  Sterimol/B2: 2.83299  Sterimol/B3: 3.66291
  Sterimol/B4: 7.42787  Sterimol/L: 14.8895 
 
 Surface and Volume Properties
  Accessible surface: 498.654  Positive charged surface: 316.565  Negative charged surface: 182.089  Volume: 245.75
  Hydrophobic surface: 446.389  Hydrophilic surface: 52.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.