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AURORAFEINCHEMIE-ZINC06664832

 MMsINC code: MMs00477608
Type: Neutral
Formula: C6H9N3O4
SMILES:   OC(=O)/C(/NC(=O)C)=C/NC(=O)N
InChI:   InChI=1/C6H9N3O4/c1-3(10)9-4(5(11)12)2-8-6(7)13/h2H,1H3,(H,9,10)(H,11,12)(H3,7,8,13)/b4-2+

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Potential Energy
Epot(MMFF94)=19.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.155 g/mol  logS: -0.22421  SlogP: -1.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371364  Sterimol/B1: 2.74358  Sterimol/B2: 2.92775  Sterimol/B3: 2.97937
  Sterimol/B4: 5.37374  Sterimol/L: 12.4537 
 
 Surface and Volume Properties
  Accessible surface: 374.761  Positive charged surface: 228.636  Negative charged surface: 146.125  Volume: 156.25
  Hydrophobic surface: 119.271  Hydrophilic surface: 255.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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: 1
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Ions/Tautomers related molecules


MMs00477609
AURORAFEINCHEMIE-ZINC06664832