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NANOSIN-ZINC00264313

 MMsINC code: MMs02192124
Type: Ionized
Formula: C8H8F3N2O+
SMILES:   FC(F)(F)Oc1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C8H7F3N2O/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H3,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.159 g/mol  logS: -3.0027  SlogP: 0.4695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516424  Sterimol/B1: 2.13865  Sterimol/B2: 2.66099  Sterimol/B3: 3.18036
  Sterimol/B4: 4.76999  Sterimol/L: 12.3394 
 
 Surface and Volume Properties
  Accessible surface: 372.444  Positive charged surface: 188.717  Negative charged surface: 183.726  Volume: 162.5
  Hydrophobic surface: 131.939  Hydrophilic surface: 240.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02192123
NANOSIN-ZINC00264313