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IBS-ZINC02289665

 MMsINC code: MMs01824698
Type: Neutral
Formula: C21H11Cl2N3O
SMILES:   Clc1cc(ccc1Cl)-c1nc(Oc2ccc(cc2)C#N)c2c(n1)cccc2
InChI:   InChI=1/C21H11Cl2N3O/c22-17-10-7-14(11-18(17)23)20-25-19-4-2-1-3-16(19)21(26-20)27-15-8-5-13(12-24)6-9-15/h1-11H

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Potential Energy
Epot(MMFF94)=82.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.245 g/mol  logS: -8.73356  SlogP: 6.26758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656998  Sterimol/B1: 2.44372  Sterimol/B2: 3.60104  Sterimol/B3: 3.70833
  Sterimol/B4: 11.1112  Sterimol/L: 16.0979 
 
 Surface and Volume Properties
  Accessible surface: 625.731  Positive charged surface: 267.08  Negative charged surface: 347.689  Volume: 343.25
  Hydrophobic surface: 518.53  Hydrophilic surface: 107.201
 
 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.