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PUBCHEM-ZINC02042941

 MMsINC code: MMs02863838
Type: Neutral
Formula: C4H10N2O2
SMILES:   OC(=O)C(NN)CC
InChI:   InChI=1/C4H10N2O2/c1-2-3(6-5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.21335  SlogP: -0.6871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244986  Sterimol/B1: 2.85456  Sterimol/B2: 2.91416  Sterimol/B3: 2.96628
  Sterimol/B4: 4.86242  Sterimol/L: 8.66062 
 
 Surface and Volume Properties
  Accessible surface: 291.614  Positive charged surface: 207.825  Negative charged surface: 83.789  Volume: 115
  Hydrophobic surface: 100.442  Hydrophilic surface: 191.172
 
 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


MMs02863839
PUBCHEM-ZINC02042941