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AURORAFEINCHEMIE-ZINC06732098

 MMsINC code: MMs00480083
Type: Neutral
Formula: C15H16N3+
SMILES:   [NH3+]CCc1c2c([nH]c1-c1ncccc1)cccc2
InChI:   InChI=1/C15H15N3/c16-9-8-12-11-5-1-2-6-13(11)18-15(12)14-7-3-4-10-17-14/h1-7,10,18H,8-9,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.314 g/mol  logS: -2.48262  SlogP: 2.01427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649392  Sterimol/B1: 3.04923  Sterimol/B2: 3.07362  Sterimol/B3: 4.59676
  Sterimol/B4: 5.23826  Sterimol/L: 13.7574 
 
 Surface and Volume Properties
  Accessible surface: 463.479  Positive charged surface: 319.721  Negative charged surface: 139.348  Volume: 245
  Hydrophobic surface: 384.005  Hydrophilic surface: 79.474
 
 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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Ions/Tautomers related molecules


MMs00480084
AURORAFEINCHEMIE-ZINC06732098