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PUBCHEM-ZINC05140862

 MMsINC code: MMs03212557
Type: Ionized
Formula: C9H13N2+
SMILES:   [NH+]1(CCC1c1cccnc1)C
InChI:   InChI=1/C9H12N2/c1-11-6-4-9(11)8-3-2-5-10-7-8/h2-3,5,7,9H,4,6H2,1H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -0.32441  SlogP: 0.1366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971706  Sterimol/B1: 2.10724  Sterimol/B2: 2.45194  Sterimol/B3: 3.34942
  Sterimol/B4: 5.53893  Sterimol/L: 10.9512 
 
 Surface and Volume Properties
  Accessible surface: 350.873  Positive charged surface: 204.871  Negative charged surface: 50.7995  Volume: 164.375
  Hydrophobic surface: 288.026  Hydrophilic surface: 62.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03212556
PUBCHEM-ZINC05140862