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PUBCHEM-ZINC06549128

 MMsINC code: MMs03792131
Type: Ionized
Formula: C10H13N2+
SMILES:   [NH2+]1CC=CCC1c1ncccc1
InChI:   InChI=1/C10H12N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-5,7,10,12H,6,8H2/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.228 g/mol  logS: -0.53235  SlogP: 0.7415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966998  Sterimol/B1: 2.65174  Sterimol/B2: 2.92034  Sterimol/B3: 3.47516
  Sterimol/B4: 4.45975  Sterimol/L: 12.0742 
 
 Surface and Volume Properties
  Accessible surface: 372.198  Positive charged surface: 277.242  Negative charged surface: 94.9568  Volume: 174.875
  Hydrophobic surface: 296.815  Hydrophilic surface: 75.383
 
 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:


MMs03792130
PUBCHEM-ZINC06549128