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PUBCHEM-ZINC05112875

 MMsINC code: MMs03201287
Type: Ionized
Formula: C4H9N2+
SMILES:   [NH3+]CCCC#N
InChI:   InChI=1/C4H8N2/c5-3-1-2-4-6/h1-3,5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.85703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.13 g/mol  logS: 0.28143  SlogP: -0.467916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109877  Sterimol/B1: 2.37896  Sterimol/B2: 2.38014  Sterimol/B3: 2.65557
  Sterimol/B4: 2.99585  Sterimol/L: 9.96077 
 
 Surface and Volume Properties
  Accessible surface: 277.072  Positive charged surface: 223.057  Negative charged surface: 54.0147  Volume: 99.5
  Hydrophobic surface: 113.015  Hydrophilic surface: 164.057
 
 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:


MMs03201286
PUBCHEM-ZINC05112875