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PUBCHEM-ZINC03660766

 MMsINC code: MMs03035921
Type: Neutral
Formula: C14H13ClN2O2
SMILES:   Clc1ccccc1C(=O)NNC(=C)c1oc(cc1)C
InChI:   InChI=1/C14H13ClN2O2/c1-9-7-8-13(19-9)10(2)16-17-14(18)11-5-3-4-6-12(11)15/h3-8,16H,2H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=80.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.723 g/mol  logS: -4.35723  SlogP: 3.14672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00283323  Sterimol/B1: 2.10255  Sterimol/B2: 2.51223  Sterimol/B3: 3.50565
  Sterimol/B4: 6.17847  Sterimol/L: 16.5863 
 
 Surface and Volume Properties
  Accessible surface: 511.409  Positive charged surface: 242.819  Negative charged surface: 268.589  Volume: 253.375
  Hydrophobic surface: 418.773  Hydrophilic surface: 92.636
 
 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.