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PUBCHEM-ZINC00399210

 MMsINC code: MMs02675072
Type: Neutral
Formula: C14H14ClN3O3
SMILES:   Clc1cc(NC(=O)Nc2cccnc2)c(OC)cc1OC
InChI:   InChI=1/C14H14ClN3O3/c1-20-12-7-13(21-2)11(6-10(12)15)18-14(19)17-9-4-3-5-16-8-9/h3-8H,1-2H3,(H2,17,18,19)

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Potential Energy
Epot(MMFF94)=91.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.737 g/mol  logS: -2.82896  SlogP: 3.3962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340891  Sterimol/B1: 2.55223  Sterimol/B2: 2.64613  Sterimol/B3: 3.58428
  Sterimol/B4: 8.33606  Sterimol/L: 16.6302 
 
 Surface and Volume Properties
  Accessible surface: 538.914  Positive charged surface: 383.44  Negative charged surface: 155.474  Volume: 271
  Hydrophobic surface: 455.168  Hydrophilic surface: 83.746
 
 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.