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COMGENEX-ZINC06774437

 MMsINC code: MMs01206474
Type: Neutral
Formula: C16H19FN4O
SMILES:   Fc1ccc(-n2ncc(C(=O)N3CCN(CC3)C)c2C)cc1
InChI:   InChI=1/C16H19FN4O/c1-12-15(16(22)20-9-7-19(2)8-10-20)11-18-21(12)14-5-3-13(17)4-6-14/h3-6,11H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.353 g/mol  logS: -2.23403  SlogP: 1.70742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660801  Sterimol/B1: 2.49771  Sterimol/B2: 2.75334  Sterimol/B3: 4.83187
  Sterimol/B4: 5.97462  Sterimol/L: 16.9357 
 
 Surface and Volume Properties
  Accessible surface: 534.227  Positive charged surface: 368.377  Negative charged surface: 165.85  Volume: 288.5
  Hydrophobic surface: 483.177  Hydrophilic surface: 51.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01206475
COMGENEX-ZINC06774437