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PHARMEK-ZINC01270728

 MMsINC code: MMs02620095
Type: Neutral
Formula: C13H10ClN3O2
SMILES:   Clc1nccc2N(c3ccc(OC)cc3)C(=O)Nc12
InChI:   InChI=1/C13H10ClN3O2/c1-19-9-4-2-8(3-5-9)17-10-6-7-15-12(14)11(10)16-13(17)18/h2-7H,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=88.8669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.695 g/mol  logS: -3.16221  SlogP: 3.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692867  Sterimol/B1: 2.7301  Sterimol/B2: 3.80939  Sterimol/B3: 4.12911
  Sterimol/B4: 5.32523  Sterimol/L: 15.6261 
 
 Surface and Volume Properties
  Accessible surface: 468.761  Positive charged surface: 273.795  Negative charged surface: 194.966  Volume: 238.75
  Hydrophobic surface: 364.201  Hydrophilic surface: 104.56
 
 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.