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NCID-ZINC01686697

 MMsINC code: MMs02319551
Type: Neutral
Formula: C6H6N2O5
SMILES:   O(C)C=1C(=O)NC(=O)NC=1C(O)=O
InChI:   InChI=1/C6H6N2O5/c1-13-3-2(5(10)11)7-6(12)8-4(3)9/h1H3,(H,10,11)(H2,7,8,9,12)

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Potential Energy
Epot(MMFF94)=4.48838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.123 g/mol  logS: -0.7941  SlogP: -1.2316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500999  Sterimol/B1: 2.41183  Sterimol/B2: 2.78757  Sterimol/B3: 4.11203
  Sterimol/B4: 5.41068  Sterimol/L: 10.1727 
 
 Surface and Volume Properties
  Accessible surface: 332.443  Positive charged surface: 217.714  Negative charged surface: 114.729  Volume: 143.375
  Hydrophobic surface: 91.7765  Hydrophilic surface: 240.6665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02319552
NCID-ZINC01686697