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NCID-ZINC04775963

 MMsINC code: MMs02404505
Type: Neutral
Formula: C18H13Cl2N3O
SMILES:   Clc1cc(Cl)cc(\C=C(/C#N)\c2[nH]c3cc(C)c(cc3n2)C)c1O
InChI:   InChI=1/C18H13Cl2N3O/c1-9-3-15-16(4-10(9)2)23-18(22-15)12(8-21)5-11-6-13(19)7-14(20)17(11)24/h3-7,24H,1-2H3,(H,22,23)/b12-5-

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Potential Energy
Epot(MMFF94)=89.9096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.228 g/mol  logS: -6.32511  SlogP: 5.25632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762307  Sterimol/B1: 3.61825  Sterimol/B2: 4.78217  Sterimol/B3: 5.78087
  Sterimol/B4: 6.36331  Sterimol/L: 13.6521 
 
 Surface and Volume Properties
  Accessible surface: 563.151  Positive charged surface: 264.01  Negative charged surface: 299.141  Volume: 312.625
  Hydrophobic surface: 428.346  Hydrophilic surface: 134.805
 
 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.