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ASINEX-ZINC04937181

 MMsINC code: MMs00405851
Type: Neutral
Formula: C14H12ClN3O
SMILES:   Clc1ccc(OCc2[nH]c3c(n2)cc(N)cc3)cc1
InChI:   InChI=1/C14H12ClN3O/c15-9-1-4-11(5-2-9)19-8-14-17-12-6-3-10(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=55.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.723 g/mol  logS: -3.90985  SlogP: 3.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00283358  Sterimol/B1: 2.37346  Sterimol/B2: 2.37663  Sterimol/B3: 2.78416
  Sterimol/B4: 5.0282  Sterimol/L: 17.9882 
 
 Surface and Volume Properties
  Accessible surface: 500.113  Positive charged surface: 273.656  Negative charged surface: 226.457  Volume: 245.375
  Hydrophobic surface: 387.248  Hydrophilic surface: 112.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.