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CHEMBRIDGE-ZINC01230493

 MMsINC code: MMs00692243
Type: Neutral
Formula: C20H13Cl2N3O
SMILES:   Clc1cc(Cl)cc(\C=N\c2ccc(cc2)-c2[nH]c3c(n2)cccc3)c1O
InChI:   InChI=1/C20H13Cl2N3O/c21-14-9-13(19(26)16(22)10-14)11-23-15-7-5-12(6-8-15)20-24-17-3-1-2-4-18(17)25-20/h1-11,26H,(H,24,25)/b23-11+

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Potential Energy
Epot(MMFF94)=78.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.25 g/mol  logS: -7.52161  SlogP: 5.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119275  Sterimol/B1: 3.17382  Sterimol/B2: 3.36974  Sterimol/B3: 3.8187
  Sterimol/B4: 5.06131  Sterimol/L: 20.0371 
 
 Surface and Volume Properties
  Accessible surface: 639.001  Positive charged surface: 291.528  Negative charged surface: 347.473  Volume: 335.125
  Hydrophobic surface: 558.215  Hydrophilic surface: 80.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.