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NANOSIN-ZINC00251605

 MMsINC code: MMs02191592
Type: Tautomer
Formula: C14H10ClFN2O2
SMILES:   Clc1cc(\C=N/NC(=O)c2ccc(F)cc2)c(O)cc1
InChI:   InChI=1/C14H10ClFN2O2/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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.697 g/mol  logS: -4.20547  SlogP: 2.9486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443179  Sterimol/B1: 3.27366  Sterimol/B2: 3.54211  Sterimol/B3: 3.6269
  Sterimol/B4: 5.86777  Sterimol/L: 13.8167 
 
 Surface and Volume Properties
  Accessible surface: 475.478  Positive charged surface: 218.564  Negative charged surface: 256.914  Volume: 249
  Hydrophobic surface: 348.893  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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Parent related molecule:


MMs02191591
NANOSIN-ZINC00251605