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ASINEX-ZINC04182696

 MMsINC code: MMs00315741
Type: Neutral
Formula: C13H16F3N3O3
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])ccc1N1CCN(CC1)CCO
InChI:   InChI=1/C13H16F3N3O3/c14-13(15,16)11-9-10(19(21)22)1-2-12(11)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.283 g/mol  logS: -3.00326  SlogP: 2.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856003  Sterimol/B1: 2.5281  Sterimol/B2: 3.62943  Sterimol/B3: 3.65478
  Sterimol/B4: 6.3754  Sterimol/L: 15.674 
 
 Surface and Volume Properties
  Accessible surface: 496.58  Positive charged surface: 281.088  Negative charged surface: 215.491  Volume: 260.375
  Hydrophobic surface: 270.761  Hydrophilic surface: 225.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00315742
ASINEX-ZINC04182696