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PUBCHEM-ZINC06024412

 MMsINC code: MMs03499332
Type: Neutral
Formula: C13H16FN3
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1CNCCC
InChI:   InChI=1/C13H16FN3/c1-2-7-15-8-11-9-16-17-13(11)10-3-5-12(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=31.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.29 g/mol  logS: -2.78056  SlogP: 2.9818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693541  Sterimol/B1: 2.81378  Sterimol/B2: 3.04963  Sterimol/B3: 4.74363
  Sterimol/B4: 6.61013  Sterimol/L: 12.7174 
 
 Surface and Volume Properties
  Accessible surface: 462.08  Positive charged surface: 304.066  Negative charged surface: 158.015  Volume: 234.5
  Hydrophobic surface: 360.464  Hydrophilic surface: 101.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03499333
PUBCHEM-ZINC06024412