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ASINEX-ZINC05059297

 MMsINC code: MMs00440598
Type: Neutral
Formula: C17H15Cl2N3O
SMILES:   Clc1nc2n(nc(c2cc1C=O)C(C)(C)C)-c1ccc(Cl)cc1
InChI:   InChI=1/C17H15Cl2N3O/c1-17(2,3)14-13-8-10(9-23)15(19)20-16(13)22(21-14)12-6-4-11(18)5-7-12/h4-9H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.233 g/mol  logS: -6.06904  SlogP: 4.8373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760661  Sterimol/B1: 2.38561  Sterimol/B2: 3.96476  Sterimol/B3: 4.85448
  Sterimol/B4: 8.22942  Sterimol/L: 14.5181 
 
 Surface and Volume Properties
  Accessible surface: 562.916  Positive charged surface: 268.148  Negative charged surface: 291.401  Volume: 308.875
  Hydrophobic surface: 438.018  Hydrophilic surface: 124.898
 
 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.