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ASINEX-ZINC04785430

MMsINC code: MMs00370771

Type: Tautomer
Formula: C8H8ClN5
SMILES:   Clc1ccc(cc1)CNc1[nH]nnn1
InChI:   InChI=1/C8H8ClN5/c9-7-3-1-6(2-4-7)5-10-8-11-13-14-12-8/h1-4H,5H2,(H2,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.64 g/mol  logS: -2.23585  SlogP: 1.7316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745539  Sterimol/B1: 2.42056  Sterimol/B2: 2.61875  Sterimol/B3: 3.56671
  Sterimol/B4: 4.81704  Sterimol/L: 14.1074 
 
 Surface and Volume Properties
  Accessible surface: 397.233  Positive charged surface: 168.295  Negative charged surface: 195.219  Volume: 179.125
  Hydrophobic surface: 271.788  Hydrophilic surface: 125.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00370770
ASINEX-ZINC04785430