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ENAMINE-ZINC03469507

 MMsINC code: MMs01460767
Type: Neutral
Formula: C17H13ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)NNC(=C)c1oc2c(c1)cccc2
InChI:   InChI=1/C17H13ClN2O2/c1-11(16-10-13-4-2-3-5-15(13)22-16)19-20-17(21)12-6-8-14(18)9-7-12/h2-10,19H,1H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=85.2411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.756 g/mol  logS: -5.89052  SlogP: 3.9915  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.39969e-07  Sterimol/B1: 2.09768  Sterimol/B2: 2.10318  Sterimol/B3: 2.27249
  Sterimol/B4: 6.36166  Sterimol/L: 19.628 
 
 Surface and Volume Properties
  Accessible surface: 557.446  Positive charged surface: 247.64  Negative charged surface: 304.451  Volume: 287.75
  Hydrophobic surface: 456.921  Hydrophilic surface: 100.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.