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CHEMDIV-ZINC06805339

 MMsINC code: MMs01032562
Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1ccc(cc1)CNC(=O)Cn1ncc2c1-c1c(OC2)cccc1
InChI:   InChI=1/C19H16ClN3O2/c20-15-7-5-13(6-8-15)9-21-18(24)11-23-19-14(10-22-23)12-25-17-4-2-1-3-16(17)19/h1-8,10H,9,11-12H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=81.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -4.95765  SlogP: 4.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342477  Sterimol/B1: 3.03713  Sterimol/B2: 3.05858  Sterimol/B3: 3.43044
  Sterimol/B4: 8.1364  Sterimol/L: 17.609 
 
 Surface and Volume Properties
  Accessible surface: 597.829  Positive charged surface: 344.294  Negative charged surface: 253.535  Volume: 323.625
  Hydrophobic surface: 509.386  Hydrophilic surface: 88.443
 
 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.