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KEYORGANICS-ZINC02571286

 MMsINC code: MMs02110916
Type: Tautomer
Formula: C6H11N2+
SMILES:   [NH3+]CCn1cccc1
InChI:   InChI=1/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6-7H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.95266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.168 g/mol  logS: 0.61092  SlogP: -0.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899523  Sterimol/B1: 2.445  Sterimol/B2: 2.8937  Sterimol/B3: 3.00195
  Sterimol/B4: 4.30819  Sterimol/L: 10.0271 
 
 Surface and Volume Properties
  Accessible surface: 310.318  Positive charged surface: 229.966  Negative charged surface: 80.3521  Volume: 126.125
  Hydrophobic surface: 190.878  Hydrophilic surface: 119.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02110915
KEYORGANICS-ZINC02571286