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NCID-ZINC04974688

 MMsINC code: MMs02422727
Type: Neutral
Formula: C9H10N2O5
SMILES:   O1C2N3C=CC(=O)N=C3OC(C1CO)C2O
InChI:   InChI=1/C9H10N2O5/c12-3-4-7-6(14)8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -0.5534  SlogP: -1.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237747  Sterimol/B1: 2.78939  Sterimol/B2: 3.7484  Sterimol/B3: 4.28859
  Sterimol/B4: 5.21831  Sterimol/L: 10.1144 
 
 Surface and Volume Properties
  Accessible surface: 380.331  Positive charged surface: 234.751  Negative charged surface: 145.579  Volume: 181.875
  Hydrophobic surface: 171.831  Hydrophilic surface: 208.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02422728
NCID-ZINC04974688