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ASINEX-ZINC00347094

 MMsINC code: MMs00121946
Type: Neutral
Formula: C13H10ClN3O2
SMILES:   Clc1cc(\C=N\NC(=O)c2cccnc2)c(O)cc1
InChI:   InChI=1/C13H10ClN3O2/c14-11-3-4-12(18)10(6-11)8-16-17-13(19)9-2-1-5-15-7-9/h1-8,18H,(H,17,19)/b16-8+

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Potential Energy
Epot(MMFF94)=84.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.695 g/mol  logS: -2.65235  SlogP: 2.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00134711  Sterimol/B1: 2.15187  Sterimol/B2: 2.15192  Sterimol/B3: 3.25971
  Sterimol/B4: 4.79917  Sterimol/L: 16.8393 
 
 Surface and Volume Properties
  Accessible surface: 488.55  Positive charged surface: 275.211  Negative charged surface: 213.339  Volume: 240.625
  Hydrophobic surface: 371.336  Hydrophilic surface: 117.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.