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PUBCHEM-ZINC06562093

 MMsINC code: MMs03796052
Type: Neutral
Formula: C17H13ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)N\N=C(/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/h2-10H,1H3,(H,20,21)/b19-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.756 g/mol  logS: -6.17685  SlogP: 4.2402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234595  Sterimol/B1: 2.30353  Sterimol/B2: 2.69367  Sterimol/B3: 2.79434
  Sterimol/B4: 9.49415  Sterimol/L: 14.4493 
 
 Surface and Volume Properties
  Accessible surface: 541.267  Positive charged surface: 255.087  Negative charged surface: 281.298  Volume: 285.125
  Hydrophobic surface: 471.889  Hydrophilic surface: 69.378
 
 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.