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CHEMSTAR-ZINC04501968

 MMsINC code: MMs01112442
Type: Tautomer
Formula: C14H10ClIN2O2
SMILES:   Ic1cc(ccc1O)\C=N/NC(=O)c1ccccc1Cl
InChI:   InChI=1/C14H10ClIN2O2/c15-11-4-2-1-3-10(11)14(20)18-17-8-9-5-6-13(19)12(16)7-9/h1-8,19H,(H,18,20)/b17-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.038 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: 0.0309578  Sterimol/B1: 2.69705  Sterimol/B2: 2.7056  Sterimol/B3: 3.52232
  Sterimol/B4: 6.52703  Sterimol/L: 15.8848 
 
 Surface and Volume Properties
  Accessible surface: 519.958  Positive charged surface: 215.738  Negative charged surface: 304.22  Volume: 278
  Hydrophobic surface: 402.226  Hydrophilic surface: 117.732
 
 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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Parent related molecule:


MMs01112441
CHEMSTAR-ZINC04501968