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PUBCHEM-ZINC05500818

 MMsINC code: MMs03288379
Type: Ionized
Formula: C8H12ClN4O5-
SMILES:   ClCCN(N=O)C(=O)NC(CCC(=O)N)C(=O)[O-]
InChI:   InChI=1/C8H13ClN4O5/c9-3-4-13(12-18)8(17)11-5(7(15)16)1-2-6(10)14/h5H,1-4H2,(H2,10,14)(H,11,17)(H,15,16)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=11.4783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.66 g/mol  logS: -1.4215  SlogP: -1.6978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100971  Sterimol/B1: 3.27412  Sterimol/B2: 3.72263  Sterimol/B3: 4.67661
  Sterimol/B4: 5.40556  Sterimol/L: 13.3032 
 
 Surface and Volume Properties
  Accessible surface: 479.937  Positive charged surface: 229.703  Negative charged surface: 250.234  Volume: 224.875
  Hydrophobic surface: 183.767  Hydrophilic surface: 296.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs03288378
PUBCHEM-ZINC05500818