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KEYORGANICS-ZINC01405273

 MMsINC code: MMs02108965
Type: Neutral
Formula: C19H14ClN3O
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1C1=CC=CNC1=O)cccc2
InChI:   InChI=1/C19H14ClN3O/c20-14-9-7-13(8-10-14)12-23-17-6-2-1-5-16(17)22-18(23)15-4-3-11-21-19(15)24/h1-11H,12H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=78.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.794 g/mol  logS: -5.11555  SlogP: 4.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176943  Sterimol/B1: 2.78798  Sterimol/B2: 3.34903  Sterimol/B3: 4.45927
  Sterimol/B4: 9.93364  Sterimol/L: 13.771 
 
 Surface and Volume Properties
  Accessible surface: 542.437  Positive charged surface: 261.997  Negative charged surface: 280.44  Volume: 308.75
  Hydrophobic surface: 449.615  Hydrophilic surface: 92.822
 
 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.