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ENAMINE-ZINC03576788

 MMsINC code: MMs01516053
Type: Neutral
Formula: C13H10F3N5O3
SMILES:   FC(F)(F)c1nn(cc1)CC(=O)N\N=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H10F3N5O3/c14-13(15,16)11-4-5-20(19-11)8-12(22)18-17-7-9-2-1-3-10(6-9)21(23)24/h1-7H,8H2,(H,18,22)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.249 g/mol  logS: -3.89434  SlogP: 2.5383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194998  Sterimol/B1: 2.5295  Sterimol/B2: 2.60686  Sterimol/B3: 3.64279
  Sterimol/B4: 6.00468  Sterimol/L: 18.2803 
 
 Surface and Volume Properties
  Accessible surface: 559.653  Positive charged surface: 231.372  Negative charged surface: 328.281  Volume: 267.125
  Hydrophobic surface: 258.023  Hydrophilic surface: 301.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.