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PEAKDALE-ZINC01496376

 MMsINC code: MMs02609985
Type: Neutral
Formula: C13H12ClN3O3
SMILES:   Clc1nc(Oc2ccccc2C(OC)=O)nc(NC)c1
InChI:   InChI=1/C13H12ClN3O3/c1-15-11-7-10(14)16-13(17-11)20-9-6-4-3-5-8(9)12(18)19-2/h3-7H,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=35.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.71 g/mol  logS: -4.20719  SlogP: 2.7506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962416  Sterimol/B1: 3.12093  Sterimol/B2: 5.37518  Sterimol/B3: 5.39636
  Sterimol/B4: 5.71194  Sterimol/L: 14.1711 
 
 Surface and Volume Properties
  Accessible surface: 518.881  Positive charged surface: 327.963  Negative charged surface: 190.918  Volume: 258.375
  Hydrophobic surface: 428.376  Hydrophilic surface: 90.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.