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PUBCHEM-ZINC06044154

 MMsINC code: MMs03510593
Type: Neutral
Formula: C17H19N5
SMILES:   n1c(cc(nc1-n1cccc1CNCc1ncccc1)C)C
InChI:   InChI=1/C17H19N5/c1-13-10-14(2)21-17(20-13)22-9-5-7-16(22)12-18-11-15-6-3-4-8-19-15/h3-10,18H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -2.23345  SlogP: 3.10174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136909  Sterimol/B1: 2.49042  Sterimol/B2: 2.52396  Sterimol/B3: 5.30112
  Sterimol/B4: 8.89234  Sterimol/L: 14.6085 
 
 Surface and Volume Properties
  Accessible surface: 552.404  Positive charged surface: 366.074  Negative charged surface: 186.33  Volume: 298
  Hydrophobic surface: 476.615  Hydrophilic surface: 75.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03510594
PUBCHEM-ZINC06044154