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COMGENEX-ZINC06774623

 MMsINC code: MMs01206688
Type: Neutral
Formula: C15H19FN4O
SMILES:   Fc1cc(-n2ncc(C(=O)NCCN(C)C)c2C)ccc1
InChI:   InChI=1/C15H19FN4O/c1-11-14(15(21)17-7-8-19(2)3)10-18-20(11)13-6-4-5-12(16)9-13/h4-6,9-10H,7-8H2,1-3H3,(H,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.342 g/mol  logS: -2.19118  SlogP: 1.61122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209362  Sterimol/B1: 2.21221  Sterimol/B2: 2.25331  Sterimol/B3: 3.77819
  Sterimol/B4: 5.57517  Sterimol/L: 18.5352 
 
 Surface and Volume Properties
  Accessible surface: 551.142  Positive charged surface: 382.637  Negative charged surface: 168.505  Volume: 284.5
  Hydrophobic surface: 489.274  Hydrophilic surface: 61.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01206689
COMGENEX-ZINC06774623