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ASINEX-ZINC04491601

 MMsINC code: MMs00342941
Type: Neutral
Formula: C20H13Cl2N5O
SMILES:   Clc1cc(Cl)cc(\C=C(/C#N)\c2nn(c(N)c2C#N)-c2ccccc2)c1OC
InChI:   InChI=1/C20H13Cl2N5O/c1-28-19-12(8-14(21)9-17(19)22)7-13(10-23)18-16(11-24)20(25)27(26-18)15-5-3-2-4-6-15/h2-9H,25H2,1H3/b13-7+

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Potential Energy
Epot(MMFF94)=139.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.264 g/mol  logS: -6.22798  SlogP: 4.70577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515507  Sterimol/B1: 1.969  Sterimol/B2: 2.54263  Sterimol/B3: 5.30022
  Sterimol/B4: 8.92834  Sterimol/L: 16.8116 
 
 Surface and Volume Properties
  Accessible surface: 635.725  Positive charged surface: 291.194  Negative charged surface: 344.531  Volume: 359.5
  Hydrophobic surface: 473.341  Hydrophilic surface: 162.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.