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CHEMBRIDGE-ZINC04699395

 MMsINC code: MMs00777694
Type: Neutral
Formula: C14H9BrFN3O4
SMILES:   Brc1cc([N+](=O)[O-])cc(\C=N\NC(=O)c2cc(F)ccc2)c1O
InChI:   InChI=1/C14H9BrFN3O4/c15-12-6-11(19(22)23)5-9(13(12)20)7-17-18-14(21)8-2-1-3-10(16)4-8/h1-7,20H,(H,18,21)/b17-7+

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Potential Energy
Epot(MMFF94)=101.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.145 g/mol  logS: -5.3518  SlogP: 2.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00110761  Sterimol/B1: 2.15477  Sterimol/B2: 2.25717  Sterimol/B3: 4.86197
  Sterimol/B4: 5.42614  Sterimol/L: 17.6747 
 
 Surface and Volume Properties
  Accessible surface: 547.799  Positive charged surface: 210.18  Negative charged surface: 337.619  Volume: 281.375
  Hydrophobic surface: 372.418  Hydrophilic surface: 175.381
 
 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.