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CHEMSTAR-ZINC04132460

 MMsINC code: MMs01108302
Type: Neutral
Formula: C14H10ClIN2O2
SMILES:   Ic1ccc(cc1)C(=O)N\N=C/c1cc(Cl)ccc1O
InChI:   InChI=1/C14H10ClIN2O2/c15-11-3-6-13(19)10(7-11)8-17-18-14(20)9-1-4-12(16)5-2-9/h1-8,19H,(H,18,20)/b17-8-

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Potential Energy
Epot(MMFF94)=107.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -4.90201  SlogP: 3.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441261  Sterimol/B1: 3.30472  Sterimol/B2: 3.51179  Sterimol/B3: 3.64819
  Sterimol/B4: 6.03577  Sterimol/L: 14.7619 
 
 Surface and Volume Properties
  Accessible surface: 517.263  Positive charged surface: 202.647  Negative charged surface: 314.616  Volume: 276.625
  Hydrophobic surface: 390.678  Hydrophilic surface: 126.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.