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NANOSIN-ZINC01514403

 MMsINC code: MMs02198185
Type: Neutral
Formula: C15H10BrF3N2O3
SMILES:   Brc1ccc(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)cc1C(F)(F)F
InChI:   InChI=1/C15H10BrF3N2O3/c1-8-6-9(2-5-13(8)21(23)24)14(22)20-10-3-4-12(16)11(7-10)15(17,18)19/h2-7H,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=100.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.154 g/mol  logS: -6.45251  SlogP: 5.24832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242482  Sterimol/B1: 2.66454  Sterimol/B2: 2.80227  Sterimol/B3: 3.41953
  Sterimol/B4: 5.66507  Sterimol/L: 16.9828 
 
 Surface and Volume Properties
  Accessible surface: 541.022  Positive charged surface: 177.441  Negative charged surface: 363.581  Volume: 286.625
  Hydrophobic surface: 342.238  Hydrophilic surface: 198.784
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.