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ASINEX-ZINC04943023

 MMsINC code: MMs00407523
Type: Neutral
Formula: C10H9ClN5-
SMILES:   Clc1ccc(cc1)\C=C\CNc1nnn[n-]1
InChI:   InChI=1/C10H9ClN5/c11-9-5-3-8(4-6-9)2-1-7-12-10-13-15-16-14-10/h1-6H,7H2,(H-,12,13,14,15,16)/q-1/b2-1+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.67 g/mol  logS: -2.76606  SlogP: 1.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204001  Sterimol/B1: 2.83449  Sterimol/B2: 2.92286  Sterimol/B3: 2.98011
  Sterimol/B4: 4.85118  Sterimol/L: 16.4982 
 
 Surface and Volume Properties
  Accessible surface: 451.64  Positive charged surface: 181.779  Negative charged surface: 269.861  Volume: 209.875
  Hydrophobic surface: 285.316  Hydrophilic surface: 166.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 4  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


MMs00407524
ASINEX-ZINC04943023