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PUBCHEM-ZINC06583654

 MMsINC code: MMs03808896
Type: Ionized
Formula: C15H16N3+
SMILES:   [NH3+]CCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C15H15N3/c16-9-10-17-15-11-5-1-3-7-13(11)18-14-8-4-2-6-12(14)15/h1-8H,9-10,16H2,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.314 g/mol  logS: -3.28353  SlogP: 2.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060488  Sterimol/B1: 2.45134  Sterimol/B2: 2.82458  Sterimol/B3: 2.94127
  Sterimol/B4: 9.79127  Sterimol/L: 12.3195 
 
 Surface and Volume Properties
  Accessible surface: 473.895  Positive charged surface: 323  Negative charged surface: 141.519  Volume: 245.875
  Hydrophobic surface: 347.249  Hydrophilic surface: 126.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03808895
PUBCHEM-ZINC06583654