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NCID-ZINC04722307

 MMsINC code: MMs02397544
Type: Ionized
Formula: C8H12N4O6-2
SMILES:   O=C([O-])CN(N=O)CCCCN(N=O)CC(=O)[O-]
InChI:   InChI=1/C8H14N4O6/c13-7(14)5-11(9-17)3-1-2-4-12(10-18)6-8(15)16/h1-6H2,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.206 g/mol  logS: -0.90724  SlogP: -2.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697591  Sterimol/B1: 2.58598  Sterimol/B2: 3.27829  Sterimol/B3: 3.49187
  Sterimol/B4: 4.27965  Sterimol/L: 15.1267 
 
 Surface and Volume Properties
  Accessible surface: 459.797  Positive charged surface: 205.57  Negative charged surface: 254.227  Volume: 214.375
  Hydrophobic surface: 291.653  Hydrophilic surface: 168.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02397543
NCID-ZINC04722307