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CHEMBRIDGE-ZINC02872893

 MMsINC code: MMs00730796
Type: Neutral
Formula: C13H12ClN3O3
SMILES:   Clc1cc(NC(=O)c2nccnc2)c(OC)cc1OC
InChI:   InChI=1/C13H12ClN3O3/c1-19-11-6-12(20-2)9(5-8(11)14)17-13(18)10-7-15-3-4-16-10/h3-7H,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=110.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.71 g/mol  logS: -1.82656  SlogP: 2.3995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015561  Sterimol/B1: 2.37256  Sterimol/B2: 2.50344  Sterimol/B3: 2.78665
  Sterimol/B4: 8.64732  Sterimol/L: 16.2551 
 
 Surface and Volume Properties
  Accessible surface: 513.94  Positive charged surface: 375.231  Negative charged surface: 138.709  Volume: 254.25
  Hydrophobic surface: 432.306  Hydrophilic surface: 81.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.