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IBS-ZINC01788405

 MMsINC code: MMs01774967
Type: Neutral
Formula: C5H13N2O+
SMILES:   O=C(N)C[N+](C)(C)C
InChI:   InChI=1/C5H12N2O/c1-7(2,3)4-5(6)8/h4H2,1-3H3,(H-,6,8)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.172 g/mol  logS: 0.36339  SlogP: -0.8221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316427  Sterimol/B1: 2.27914  Sterimol/B2: 2.41492  Sterimol/B3: 4.04288
  Sterimol/B4: 4.70869  Sterimol/L: 9.27226 
 
 Surface and Volume Properties
  Accessible surface: 297.189  Positive charged surface: 270.092  Negative charged surface: 27.0972  Volume: 125.25
  Hydrophobic surface: 149.937  Hydrophilic surface: 147.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.