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PUBCHEM-ZINC05751079

 MMsINC code: MMs03370593
Type: Neutral
Formula: C6H11N3O4
SMILES:   OC(=O)C(NC(=O)C(NN=O)C)C
InChI:   InChI=1/C6H11N3O4/c1-3(8-9-13)5(10)7-4(2)6(11)12/h3-4H,1-2H3,(H,7,10)(H,8,13)(H,11,12)/t3-,4+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.171 g/mol  logS: -0.53808  SlogP: -0.7648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137734  Sterimol/B1: 2.29168  Sterimol/B2: 2.37352  Sterimol/B3: 4.12945
  Sterimol/B4: 4.39398  Sterimol/L: 12.9243 
 
 Surface and Volume Properties
  Accessible surface: 382.609  Positive charged surface: 202.54  Negative charged surface: 180.069  Volume: 163.125
  Hydrophobic surface: 196.239  Hydrophilic surface: 186.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03370594
PUBCHEM-ZINC05751079