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NCID-ZINC01717854

 MMsINC code: MMs02343279
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)C(NC)CCCN
InChI:   InChI=1/C6H14N2O2/c1-8-5(6(9)10)3-2-4-7/h5,8H,2-4,7H2,1H3,(H,9,10)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.55178  SlogP: -0.6021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870843  Sterimol/B1: 2.35983  Sterimol/B2: 2.65337  Sterimol/B3: 2.87412
  Sterimol/B4: 6.24778  Sterimol/L: 10.8034 
 
 Surface and Volume Properties
  Accessible surface: 354.544  Positive charged surface: 284.219  Negative charged surface: 70.3248  Volume: 151
  Hydrophobic surface: 183.183  Hydrophilic surface: 171.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02343280
NCID-ZINC01717854