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ASINEX-ZINC04321982

 MMsINC code: MMs00325893
Type: Neutral
Formula: C20H12ClN3O
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H12ClN3O/c21-15-5-3-4-13(10-15)19-9-8-16(25-19)11-14(12-22)20-23-17-6-1-2-7-18(17)24-20/h1-11H,(H,23,24)/b14-11+

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Potential Energy
Epot(MMFF94)=57.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.789 g/mol  logS: -7.15168  SlogP: 5.54048  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.46258e-07  Sterimol/B1: 2.10007  Sterimol/B2: 2.10122  Sterimol/B3: 3.74367
  Sterimol/B4: 6.02855  Sterimol/L: 19.7758 
 
 Surface and Volume Properties
  Accessible surface: 593.954  Positive charged surface: 273.856  Negative charged surface: 320.098  Volume: 318.5
  Hydrophobic surface: 507.772  Hydrophilic surface: 86.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.