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PUBCHEM-ZINC05650765

 MMsINC code: MMs03337080
Type: Neutral
Formula: C6H13N2O2+
SMILES:   O1CC[N+](=NOCC)CC1
InChI:   InChI=1/C6H13N2O2/c1-2-10-7-8-3-5-9-6-4-8/h2-6H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -0.25105  SlogP: 0.4328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838563  Sterimol/B1: 2.89143  Sterimol/B2: 3.28544  Sterimol/B3: 3.71801
  Sterimol/B4: 4.0845  Sterimol/L: 11.7337 
 
 Surface and Volume Properties
  Accessible surface: 357.305  Positive charged surface: 318.205  Negative charged surface: 39.0995  Volume: 146.875
  Hydrophobic surface: 318.205  Hydrophilic surface: 39.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.