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ASINEX-ZINC04535506

 MMsINC code: MMs00349178
Type: Neutral
Formula: C21H14ClN3O
SMILES:   Clc1ccc(cc1)\C=C\C1=Nc2c(cccc2)C(=O)N1c1ncccc1
InChI:   InChI=1/C21H14ClN3O/c22-16-11-8-15(9-12-16)10-13-20-24-18-6-2-1-5-17(18)21(26)25(20)19-7-3-4-14-23-19/h1-14H/b13-10+

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Potential Energy
Epot(MMFF94)=93.9466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.816 g/mol  logS: -5.97045  SlogP: 5.1388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383203  Sterimol/B1: 3.53205  Sterimol/B2: 3.73009  Sterimol/B3: 3.76515
  Sterimol/B4: 8.2558  Sterimol/L: 17.4708 
 
 Surface and Volume Properties
  Accessible surface: 602.615  Positive charged surface: 292.853  Negative charged surface: 309.762  Volume: 332.625
  Hydrophobic surface: 549.621  Hydrophilic surface: 52.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.