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PUBCHEM-ZINC04202821

 MMsINC code: MMs03099091
Type: Ionized
Formula: C8H13N2+
SMILES:   [NH3+]CCc1nc(ccc1)C
InChI:   InChI=1/C8H12N2/c1-7-3-2-4-8(10-7)5-6-9/h2-4H,5-6,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -0.29505  SlogP: 0.17439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407817  Sterimol/B1: 2.2694  Sterimol/B2: 2.37677  Sterimol/B3: 2.3841
  Sterimol/B4: 6.27199  Sterimol/L: 10.8733 
 
 Surface and Volume Properties
  Accessible surface: 359.736  Positive charged surface: 278.745  Negative charged surface: 80.9911  Volume: 154.625
  Hydrophobic surface: 278.429  Hydrophilic surface: 81.307
 
 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:


MMs03099090
PUBCHEM-ZINC04202821