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NCID-ZINC04991393

MMsINC code: MMs02425214

Type: Ionized
Formula: C8H13N2O3-
SMILES:   O=C([O-])C1N(N=O)CCCCCC1
InChI:   InChI=1/C8H14N2O3/c11-8(12)7-5-3-1-2-4-6-10(7)9-13/h7H,1-6H2,(H,11,12)/p-1/t7-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.203 g/mol  logS: -1.51826  SlogP: 0.0524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36679  Sterimol/B1: 2.7496  Sterimol/B2: 3.23865  Sterimol/B3: 4.21725
  Sterimol/B4: 5.65495  Sterimol/L: 9.7495 
 
 Surface and Volume Properties
  Accessible surface: 353.492  Positive charged surface: 209.518  Negative charged surface: 143.975  Volume: 171.375
  Hydrophobic surface: 270.087  Hydrophilic surface: 83.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02425213
NCID-ZINC04991393