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ENAMINE-ZINC00254362

 MMsINC code: MMs01227710
Type: Tautomer
Formula: C14H10BrFN2O2
SMILES:   Brc1cc(\C=N/NC(=O)c2ccc(F)cc2)c(O)cc1
InChI:   InChI=1/C14H10BrFN2O2/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)=105.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.148 g/mol  logS: -4.56157  SlogP: 3.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045168  Sterimol/B1: 3.27217  Sterimol/B2: 3.53757  Sterimol/B3: 3.80031
  Sterimol/B4: 6.10619  Sterimol/L: 13.8153 
 
 Surface and Volume Properties
  Accessible surface: 484.303  Positive charged surface: 212.697  Negative charged surface: 271.607  Volume: 262.125
  Hydrophobic surface: 357.718  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:


MMs01227709
ENAMINE-ZINC00254362