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COMGENEX-ZINC06688196

 MMsINC code: MMs01183061
Type: Ionized
Formula: C15H18F2N3+
SMILES:   Fc1cc(ccc1F)Cn1ccnc1C[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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.326 g/mol  logS: -2.41761  SlogP: 2.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127544  Sterimol/B1: 3.16336  Sterimol/B2: 4.59207  Sterimol/B3: 5.06295
  Sterimol/B4: 6.20832  Sterimol/L: 13.2377 
 
 Surface and Volume Properties
  Accessible surface: 522.332  Positive charged surface: 347.322  Negative charged surface: 175.01  Volume: 269.5
  Hydrophobic surface: 425.547  Hydrophilic surface: 96.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01183059
COMGENEX-ZINC06688196