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PUBCHEM-ZINC05917132

 MMsINC code: MMs03442942
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1\C=C(/C(=O)C(C)(C)C)\C#N
InChI:   InChI=1/C17H16ClN3O/c1-17(2,3)16(22)12(9-19)8-13-10-20-21-15(13)11-4-6-14(18)7-5-11/h4-8,10H,1-3H3,(H,20,21)/b12-8+

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Potential Energy
Epot(MMFF94)=99.6272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.788 g/mol  logS: -4.76075  SlogP: 4.25228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642116  Sterimol/B1: 2.90317  Sterimol/B2: 3.54074  Sterimol/B3: 3.99031
  Sterimol/B4: 7.34204  Sterimol/L: 14.7826 
 
 Surface and Volume Properties
  Accessible surface: 535.253  Positive charged surface: 262.883  Negative charged surface: 272.37  Volume: 294.125
  Hydrophobic surface: 364.941  Hydrophilic surface: 170.312
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.