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PUBCHEM-ZINC06381575

 MMsINC code: MMs03696056
Type: Neutral
Formula: C6H10N2O
SMILES:   O(CCc1[nH]cnc1)C
InChI:   InChI=1/C6H10N2O/c1-9-3-2-6-4-7-5-8-6/h4-5H,2-3H2,1H3,(H,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.159 g/mol  logS: -0.31969  SlogP: 0.59857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950878  Sterimol/B1: 2.28858  Sterimol/B2: 2.99581  Sterimol/B3: 3.47479
  Sterimol/B4: 3.88556  Sterimol/L: 11.5067 
 
 Surface and Volume Properties
  Accessible surface: 323.567  Positive charged surface: 289.221  Negative charged surface: 34.3457  Volume: 130.5
  Hydrophobic surface: 265.699  Hydrophilic surface: 57.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03696057
PUBCHEM-ZINC06381575