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PUBCHEM-ZINC05500818

 MMsINC code: MMs03288378
Type: Neutral
Formula: C8H13ClN4O5
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)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=16.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.668 g/mol  logS: -1.16105  SlogP: -0.3631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700183  Sterimol/B1: 3.31878  Sterimol/B2: 3.32234  Sterimol/B3: 4.85915
  Sterimol/B4: 4.98725  Sterimol/L: 14.8934 
 
 Surface and Volume Properties
  Accessible surface: 483.947  Positive charged surface: 249.932  Negative charged surface: 234.015  Volume: 225.875
  Hydrophobic surface: 185.213  Hydrophilic surface: 298.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03288379
PUBCHEM-ZINC05500818