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ENAMINE-ZINC00254362

 MMsINC code: MMs01227709
Type: Neutral
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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Potential Energy
Epot(MMFF94)=83.5155 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: 0.00127873  Sterimol/B1: 2.12934  Sterimol/B2: 2.23402  Sterimol/B3: 2.57348
  Sterimol/B4: 5.75646  Sterimol/L: 17.3922 
 
 Surface and Volume Properties
  Accessible surface: 517.007  Positive charged surface: 230.063  Negative charged surface: 286.944  Volume: 261.5
  Hydrophobic surface: 415.577  Hydrophilic surface: 101.43
 
 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


MMs01227710
ENAMINE-ZINC00254362