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CHEMDIV-ZINC06737430

 MMsINC code: MMs01005662
Type: Tautomer
Formula: C8H14N3+
SMILES:   [nH+]1cccc(N)c1NCCC
InChI:   InChI=1/C8H13N3/c1-2-5-10-8-7(9)4-3-6-11-8/h3-4,6H,2,5,9H2,1H3,(H,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.221 g/mol  logS: -0.45993  SlogP: 0.9048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286755  Sterimol/B1: 2.47282  Sterimol/B2: 2.74066  Sterimol/B3: 4.09478
  Sterimol/B4: 4.52585  Sterimol/L: 12.4311 
 
 Surface and Volume Properties
  Accessible surface: 375.912  Positive charged surface: 300.166  Negative charged surface: 75.7455  Volume: 167
  Hydrophobic surface: 239.201  Hydrophilic surface: 136.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs01005661
CHEMDIV-ZINC06737430