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PUBCHEM-ZINC05829400

 MMsINC code: MMs03404549
Type: Neutral
Formula: C4H8N2O2-2
SMILES:   OC(=O)C([NH-])CC[NH-]
InChI:   InChI=1/C4H8N2O2/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)/q-2/t3-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.12 g/mol  logS: 0.78035  SlogP: -0.6045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12421  Sterimol/B1: 2.48964  Sterimol/B2: 2.65513  Sterimol/B3: 3.38952
  Sterimol/B4: 4.19942  Sterimol/L: 9.80437 
 
 Surface and Volume Properties
  Accessible surface: 287.277  Positive charged surface: 171.386  Negative charged surface: 115.892  Volume: 107.5
  Hydrophobic surface: 91.7072  Hydrophilic surface: 195.5698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs03404550
PUBCHEM-ZINC05829400