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NCID-ZINC05104174

 MMsINC code: MMs02440520
Type: Neutral
Formula: C10H13N3O7
SMILES:   O1C(COC(=O)N)C(O)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H13N3O7/c11-9(17)19-3-4-6(15)7(16)8(20-4)13-2-1-5(14)12-10(13)18/h1-2,4,6-8,15-16H,3H2,(H2,11,17)(H,12,14,18)/t4-,6+,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.228 g/mol  logS: -0.42957  SlogP: -2.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801763  Sterimol/B1: 2.46185  Sterimol/B2: 2.91397  Sterimol/B3: 3.88178
  Sterimol/B4: 7.39915  Sterimol/L: 14.0617 
 
 Surface and Volume Properties
  Accessible surface: 472.898  Positive charged surface: 311.578  Negative charged surface: 161.32  Volume: 229.125
  Hydrophobic surface: 152.569  Hydrophilic surface: 320.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.