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PUBCHEM-ZINC05734659

 MMsINC code: MMs03364915
Type: Neutral
Formula: C5H10N2O2
SMILES:   O=C(NC(=O)C)C(N)C
InChI:   InChI=1/C5H10N2O2/c1-3(6)5(9)7-4(2)8/h3H,6H2,1-2H3,(H,7,8,9)/t3-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: -0.17635  SlogP: -1.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732289  Sterimol/B1: 2.20799  Sterimol/B2: 2.52944  Sterimol/B3: 3.41976
  Sterimol/B4: 4.74729  Sterimol/L: 10.5255 
 
 Surface and Volume Properties
  Accessible surface: 316.419  Positive charged surface: 207.896  Negative charged surface: 108.523  Volume: 125.75
  Hydrophobic surface: 154.249  Hydrophilic surface: 162.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03364916
PUBCHEM-ZINC05734659