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OAKWOOD-ZINC02504555

 MMsINC code: MMs02543726
Type: Tautomer
Formula: C8H13N2+
SMILES:   [nH+]1c(cccc1N)CCC
InChI:   InChI=1/C8H12N2/c1-2-4-7-5-3-6-8(9)10-7/h3,5-6H,2,4H2,1H3,(H2,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -1.16487  SlogP: 1.03537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647065  Sterimol/B1: 2.48032  Sterimol/B2: 3.11844  Sterimol/B3: 3.62512
  Sterimol/B4: 4.62646  Sterimol/L: 10.9848 
 
 Surface and Volume Properties
  Accessible surface: 356.668  Positive charged surface: 262.457  Negative charged surface: 94.2107  Volume: 152.125
  Hydrophobic surface: 239.2  Hydrophilic surface: 117.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02543725
OAKWOOD-ZINC02504555