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CHEMDIV-ZINC05576725

 MMsINC code: MMs00996783
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccccc1NC(=O)CCc1onc(n1)-c1ccccc1C
InChI:   InChI=1/C18H16ClN3O2/c1-12-6-2-3-7-13(12)18-21-17(24-22-18)11-10-16(23)20-15-9-5-4-8-14(15)19/h2-9H,10-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=99.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -6.30532  SlogP: 4.26969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359587  Sterimol/B1: 2.06813  Sterimol/B2: 3.17694  Sterimol/B3: 4.72987
  Sterimol/B4: 6.66982  Sterimol/L: 19.4841 
 
 Surface and Volume Properties
  Accessible surface: 602.726  Positive charged surface: 321.111  Negative charged surface: 281.615  Volume: 313.5
  Hydrophobic surface: 531.389  Hydrophilic surface: 71.337
 
 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.