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ASINEX-ZINC04008782

 MMsINC code: MMs00295866
Type: Neutral
Formula: C6H8N4O4
SMILES:   O=C1NC2NC(=O)NC2N1CC(O)=O
InChI:   InChI=1/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=27.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.154 g/mol  logS: 0.43289  SlogP: -1.9388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155502  Sterimol/B1: 2.17846  Sterimol/B2: 4.07269  Sterimol/B3: 4.09579
  Sterimol/B4: 4.48729  Sterimol/L: 10.5761 
 
 Surface and Volume Properties
  Accessible surface: 351.901  Positive charged surface: 229.212  Negative charged surface: 122.689  Volume: 153.5
  Hydrophobic surface: 59.201  Hydrophilic surface: 292.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00295867
ASINEX-ZINC04008782