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CHEMBLOCK-ZINC03902669

 MMsINC code: MMs00541031
Type: Neutral
Formula: C18H13Cl2N3O
SMILES:   Clc1cc(Cl)cc(\C=C(\C#N)/c2[nH]c3c(n2)cc(cc3)C)c1OC
InChI:   InChI=1/C18H13Cl2N3O/c1-10-3-4-15-16(5-10)23-18(22-15)12(9-21)6-11-7-13(19)8-14(20)17(11)24-2/h3-8H,1-2H3,(H,22,23)/b12-6+

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Potential Energy
Epot(MMFF94)=85.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.228 g/mol  logS: -6.26352  SlogP: 5.2509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039895  Sterimol/B1: 2.44618  Sterimol/B2: 3.86981  Sterimol/B3: 3.88196
  Sterimol/B4: 6.50899  Sterimol/L: 16.9936 
 
 Surface and Volume Properties
  Accessible surface: 591.022  Positive charged surface: 292.825  Negative charged surface: 298.198  Volume: 317.125
  Hydrophobic surface: 495.29  Hydrophilic surface: 95.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.