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ASINEX-ZINC04945689

 MMsINC code: MMs00410730
Type: Neutral
Formula: C13H13F3N3+
SMILES:   FC(F)(F)c1ccc(cc1)-c1n[nH]c2c1C[NH2+]CC2
InChI:   InChI=1/C13H12F3N3/c14-13(15,16)9-3-1-8(2-4-9)12-10-7-17-6-5-11(10)18-19-12/h1-4,17H,5-7H2,(H,18,19)/p+1

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Potential Energy
Epot(MMFF94)=48.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.262 g/mol  logS: -3.32555  SlogP: 2.29287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478993  Sterimol/B1: 2.097  Sterimol/B2: 3.15101  Sterimol/B3: 3.83556
  Sterimol/B4: 5.08784  Sterimol/L: 14.1612 
 
 Surface and Volume Properties
  Accessible surface: 460.911  Positive charged surface: 275.34  Negative charged surface: 185.572  Volume: 231.75
  Hydrophobic surface: 240.196  Hydrophilic surface: 220.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00410731
ASINEX-ZINC04945689