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COMGENEX-ZINC06688196

 MMsINC code: MMs01183060
Type: Tautomer
Formula: C15H19F2N3+2
SMILES:   Fc1cc(ccc1F)Cn1cc[nH+]c1C[NH2+]CC1CC1
InChI:   InChI=1/C15H17F2N3/c16-13-4-3-12(7-14(13)17)10-20-6-5-19-15(20)9-18-8-11-1-2-11/h3-7,11,18H,1-2,8-10H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.334 g/mol  logS: -2.39322  SlogP: 1.6349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132832  Sterimol/B1: 3.41169  Sterimol/B2: 3.94683  Sterimol/B3: 5.27606
  Sterimol/B4: 6.65826  Sterimol/L: 13.8563 
 
 Surface and Volume Properties
  Accessible surface: 522.662  Positive charged surface: 372.27  Negative charged surface: 150.392  Volume: 273.5
  Hydrophobic surface: 377.976  Hydrophilic surface: 144.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs01183059
COMGENEX-ZINC06688196