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PUBCHEM-ZINC05920890

 MMsINC code: MMs03443924
Type: Neutral
Formula: C8H9F3N4O2
SMILES:   FC(F)(F)C1n2ncc([N+](=O)[O-])c2NC(C1)C
InChI:   InChI=1/C8H9F3N4O2/c1-4-2-6(8(9,10)11)14-7(13-4)5(3-12-14)15(16)17/h3-4,6,13H,2H2,1H3/t4-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.18 g/mol  logS: -2.37369  SlogP: 2.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109751  Sterimol/B1: 2.42467  Sterimol/B2: 2.96855  Sterimol/B3: 3.26001
  Sterimol/B4: 7.42594  Sterimol/L: 10.8703 
 
 Surface and Volume Properties
  Accessible surface: 394.138  Positive charged surface: 185.609  Negative charged surface: 208.529  Volume: 185.875
  Hydrophobic surface: 172.464  Hydrophilic surface: 221.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.