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PUBCHEM-ZINC06091402

 MMsINC code: MMs03537405
Type: Neutral
Formula: C10H10N2O7
SMILES:   O1C2N3C(OC2C(O)C1CO)=NC(=O)C=C3C(O)=O
InChI:   InChI=1/C10H10N2O7/c13-2-4-6(15)7-8(18-4)12-3(9(16)17)1-5(14)11-10(12)19-7/h1,4,6-8,13,15H,2H2,(H,16,17)/t4-,6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=42.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.197 g/mol  logS: -0.84804  SlogP: -2.37  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143491  Sterimol/B1: 2.83001  Sterimol/B2: 3.98929  Sterimol/B3: 4.11163
  Sterimol/B4: 4.88491  Sterimol/L: 11.3674 
 
 Surface and Volume Properties
  Accessible surface: 428.162  Positive charged surface: 271.107  Negative charged surface: 157.055  Volume: 209.875
  Hydrophobic surface: 141.593  Hydrophilic surface: 286.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03537406
PUBCHEM-ZINC06091402