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PUBCHEM-ZINC06036082

 MMsINC code: MMs03505841
Type: Ionized
Formula: C4H9N2+
SMILES:   [NH3+]C(CC#N)C
InChI:   InChI=1/C4H8N2/c1-4(6)2-3-5/h4H,2,6H2,1H3/p+1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.95081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.13 g/mol  logS: 0.15599  SlogP: -0.469516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222405  Sterimol/B1: 2.8109  Sterimol/B2: 2.86535  Sterimol/B3: 2.9214
  Sterimol/B4: 3.91742  Sterimol/L: 9.04164 
 
 Surface and Volume Properties
  Accessible surface: 267.343  Positive charged surface: 200.402  Negative charged surface: 66.9404  Volume: 99.125
  Hydrophobic surface: 110.202  Hydrophilic surface: 157.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03505840
PUBCHEM-ZINC06036082