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PUBCHEM-ZINC04202963

 MMsINC code: MMs03099235
Type: Ionized
Formula: C7H11N2+
SMILES:   [NH3+]Cc1ccncc1C
InChI:   InChI=1/C7H10N2/c1-6-5-9-3-2-7(6)4-8/h2-3,5H,4,8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.179 g/mol  logS: 0.07226  SlogP: 0.39832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137446  Sterimol/B1: 2.2448  Sterimol/B2: 2.58831  Sterimol/B3: 2.69581
  Sterimol/B4: 6.24555  Sterimol/L: 9.20817 
 
 Surface and Volume Properties
  Accessible surface: 312.168  Positive charged surface: 251.473  Negative charged surface: 60.6947  Volume: 137.625
  Hydrophobic surface: 220.13  Hydrophilic surface: 92.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03099234
PUBCHEM-ZINC04202963