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MAYBRIDGE-ZINC03467259

 MMsINC code: MMs02162213
Type: Neutral
Formula: C14H14ClN3O
SMILES:   Clc1ccc(cc1)/C(=C(\C(=O)N)/C#N)/C=C\N(C)C
InChI:   InChI=1/C14H14ClN3O/c1-18(2)8-7-12(13(9-16)14(17)19)10-3-5-11(15)6-4-10/h3-8H,1-2H3,(H2,17,19)/b8-7+,13-12+

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Potential Energy
Epot(MMFF94)=71.3264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.739 g/mol  logS: -3.44412  SlogP: 2.17778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108334  Sterimol/B1: 3.39192  Sterimol/B2: 3.46398  Sterimol/B3: 5.90291
  Sterimol/B4: 6.42481  Sterimol/L: 12.5732 
 
 Surface and Volume Properties
  Accessible surface: 506.916  Positive charged surface: 304.569  Negative charged surface: 202.347  Volume: 261.875
  Hydrophobic surface: 362.075  Hydrophilic surface: 144.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.