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ASINEX-ZINC04839176

MMsINC code: MMs00376980

Type: Neutral
Formula: C14H9Cl2N3O
SMILES:   Clc1ccc(Cl)cc1N=Nc1[nH]c2c(cccc2)c1O
InChI:   InChI=1/C14H9Cl2N3O/c15-8-5-6-10(16)12(7-8)18-19-14-13(20)9-3-1-2-4-11(9)17-14/h1-7,17,20H/b19-18+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.152 g/mol  logS: -4.98547  SlogP: 5.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00145734  Sterimol/B1: 2.12673  Sterimol/B2: 2.19435  Sterimol/B3: 4.52415
  Sterimol/B4: 5.34801  Sterimol/L: 15.89 
 
 Surface and Volume Properties
  Accessible surface: 516.646  Positive charged surface: 204.26  Negative charged surface: 306.542  Volume: 256.5
  Hydrophobic surface: 456.058  Hydrophilic surface: 60.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.