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ACROSORGANICS-ZINC01675415

 MMsINC code: MMs00010627
Type: Neutral
Formula: C8H13N2+
SMILES:   [NH2+](CCc1ncccc1)C
InChI:   InChI=1/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -0.05724  SlogP: -0.18273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332368  Sterimol/B1: 2.38807  Sterimol/B2: 2.38844  Sterimol/B3: 3.55001
  Sterimol/B4: 4.28715  Sterimol/L: 12.377 
 
 Surface and Volume Properties
  Accessible surface: 358.398  Positive charged surface: 296.02  Negative charged surface: 62.3777  Volume: 156.75
  Hydrophobic surface: 292.224  Hydrophilic surface: 66.174
 
 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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Ions/Tautomers related molecules


MMs00010628
ACROSORGANICS-ZINC01675415