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NCID-ZINC01638389

 MMsINC code: MMs02280901
Type: Neutral
Formula: C13H5F2NO3
SMILES:   Fc1c2c(-c3c(cc([N+](=O)[O-])cc3)C2=O)c(F)cc1
InChI:   InChI=1/C13H5F2NO3/c14-9-3-4-10(15)12-11(9)7-2-1-6(16(18)19)5-8(7)13(12)17/h1-5H

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Potential Energy
Epot(MMFF94)=73.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.183 g/mol  logS: -5.61876  SlogP: 3.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.19271e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09905  Sterimol/B3: 2.92429
  Sterimol/B4: 6.01816  Sterimol/L: 13.5129 
 
 Surface and Volume Properties
  Accessible surface: 410.576  Positive charged surface: 146.76  Negative charged surface: 251.891  Volume: 204.25
  Hydrophobic surface: 285.038  Hydrophilic surface: 125.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.