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COMGENEX-ZINC06688274

 MMsINC code: MMs01183182
Type: Ionized
Formula: C17H18FN4+
SMILES:   Fc1ccc(cc1)Cn1ccnc1C[NH2+]Cc1cccnc1
InChI:   InChI=1/C17H17FN4/c18-16-5-3-14(4-6-16)13-22-9-8-21-17(22)12-20-11-15-2-1-7-19-10-15/h1-10,20H,11-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.357 g/mol  logS: -2.00368  SlogP: 2.5283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193595  Sterimol/B1: 3.28002  Sterimol/B2: 4.35184  Sterimol/B3: 4.81279
  Sterimol/B4: 5.28206  Sterimol/L: 13.5378 
 
 Surface and Volume Properties
  Accessible surface: 511.509  Positive charged surface: 360.618  Negative charged surface: 150.891  Volume: 293.875
  Hydrophobic surface: 431.591  Hydrophilic surface: 79.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01183180
COMGENEX-ZINC06688274