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PUBCHEM-ZINC05500718

 MMsINC code: MMs03288333
Type: Neutral
Formula: C8H11N3O4
SMILES:   OC(C(NC(=O)C)C(O)=O)c1[nH]cnc1
InChI:   InChI=1/C8H11N3O4/c1-4(12)11-6(8(14)15)7(13)5-2-9-3-10-5/h2-3,6-7,13H,1H3,(H,9,10)(H,11,12)(H,14,15)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=31.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.08881  SlogP: -0.8721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21661  Sterimol/B1: 2.29275  Sterimol/B2: 3.36263  Sterimol/B3: 3.77832
  Sterimol/B4: 7.6522  Sterimol/L: 10.6361 
 
 Surface and Volume Properties
  Accessible surface: 402.707  Positive charged surface: 262.742  Negative charged surface: 139.965  Volume: 183
  Hydrophobic surface: 195.548  Hydrophilic surface: 207.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03288334
PUBCHEM-ZINC05500718