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NCID-ZINC01672502

 MMsINC code: MMs02308549
Type: Tautomer
Formula: C6H13N2+
SMILES:   [NH2+](CCC#N)CCC
InChI:   InChI=1/C6H12N2/c1-2-5-8-6-3-4-7/h8H,2-3,5-6H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.87928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.184 g/mol  logS: -0.12136  SlogP: -0.126516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647591  Sterimol/B1: 2.38023  Sterimol/B2: 2.38448  Sterimol/B3: 2.66581
  Sterimol/B4: 2.91386  Sterimol/L: 12.7003 
 
 Surface and Volume Properties
  Accessible surface: 338.815  Positive charged surface: 263.385  Negative charged surface: 75.4299  Volume: 137.125
  Hydrophobic surface: 202.978  Hydrophilic surface: 135.837
 
 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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Parent related molecule:


MMs02308548
NCID-ZINC01672502