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PUBCHEM-ZINC02016479

 MMsINC code: MMs02852550
Type: Neutral
Formula: C5H12N2O2
SMILES:   OC(=O)C(NN)C(C)C
InChI:   InChI=1/C5H12N2O2/c1-3(2)4(7-6)5(8)9/h3-4,7H,6H2,1-2H3,(H,8,9)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.01158  SlogP: -0.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347824  Sterimol/B1: 2.50654  Sterimol/B2: 2.81649  Sterimol/B3: 3.93118
  Sterimol/B4: 5.185  Sterimol/L: 8.52996 
 
 Surface and Volume Properties
  Accessible surface: 310.473  Positive charged surface: 213.613  Negative charged surface: 96.8595  Volume: 130.125
  Hydrophobic surface: 114.248  Hydrophilic surface: 196.225
 
 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


MMs02852551
PUBCHEM-ZINC02016479