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IBS-ZINC02116020

 MMsINC code: MMs01788751
Type: Neutral
Formula: C6H7N3O4
SMILES:   O=C1NC(=O)NC=C1NCC(O)=O
InChI:   InChI=1/C6H7N3O4/c10-4(11)2-7-3-1-8-6(13)9-5(3)12/h1,7H,2H2,(H,10,11)(H2,8,9,12,13)

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Potential Energy
Epot(MMFF94)=22.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.139 g/mol  logS: -0.24138  SlogP: -1.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110373  Sterimol/B1: 2.37359  Sterimol/B2: 2.37652  Sterimol/B3: 2.52325
  Sterimol/B4: 4.97977  Sterimol/L: 12.5848 
 
 Surface and Volume Properties
  Accessible surface: 338.924  Positive charged surface: 204.05  Negative charged surface: 134.875  Volume: 145.75
  Hydrophobic surface: 76.1426  Hydrophilic surface: 262.7814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs01788752
IBS-ZINC02116020