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ASINEX-ZINC00619583

 MMsINC code: MMs00141647
Type: Tautomer
Formula: C12H10ClN5
SMILES:   Clc1ccc(cc1)CNc1ncnc2[nH]cnc12
InChI:   InChI=1/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.7 g/mol  logS: -4.08185  SlogP: 2.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782764  Sterimol/B1: 2.42003  Sterimol/B2: 4.47194  Sterimol/B3: 4.81757
  Sterimol/B4: 4.97158  Sterimol/L: 15.2185 
 
 Surface and Volume Properties
  Accessible surface: 472.324  Positive charged surface: 299.779  Negative charged surface: 172.545  Volume: 230.375
  Hydrophobic surface: 337.61  Hydrophilic surface: 134.714
 
 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:


MMs00141646
ASINEX-ZINC00619583