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PUBCHEM-ZINC05847835

 MMsINC code: MMs03414827
Type: Neutral
Formula: C6H12N2O2
SMILES:   O=C(NO)C1CCNCC1
InChI:   InChI=1/C6H12N2O2/c9-6(8-10)5-1-3-7-4-2-5/h5,7,10H,1-4H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.25171  SlogP: -0.5086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12513  Sterimol/B1: 2.42779  Sterimol/B2: 2.80321  Sterimol/B3: 2.99206
  Sterimol/B4: 5.22048  Sterimol/L: 10.4755 
 
 Surface and Volume Properties
  Accessible surface: 324.145  Positive charged surface: 247.101  Negative charged surface: 77.0431  Volume: 138.125
  Hydrophobic surface: 177.122  Hydrophilic surface: 147.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03414828
PUBCHEM-ZINC05847835