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CHEMBRIDGE-ZINC01226962

 MMsINC code: MMs00690865
Type: Neutral
Formula: C14H8BrF3N2O3
SMILES:   Brc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1C(F)(F)F
InChI:   InChI=1/C14H8BrF3N2O3/c15-12-5-4-9(7-11(12)14(16,17)18)19-13(21)8-2-1-3-10(6-8)20(22)23/h1-7H,(H,19,21)

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Potential Energy
Epot(MMFF94)=89.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.127 g/mol  logS: -6.29204  SlogP: 4.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022549  Sterimol/B1: 2.30275  Sterimol/B2: 2.51718  Sterimol/B3: 3.67645
  Sterimol/B4: 6.24787  Sterimol/L: 16.7103 
 
 Surface and Volume Properties
  Accessible surface: 518.176  Positive charged surface: 151.136  Negative charged surface: 367.04  Volume: 271.5
  Hydrophobic surface: 309.422  Hydrophilic surface: 208.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.