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ASINEX-ZINC01066238

 MMsINC code: MMs00228409
Type: Neutral
Formula: C7H10N4O4
SMILES:   O=C1NC2NC(=O)NC2N1CCC(O)=O
InChI:   InChI=1/C7H10N4O4/c12-3(13)1-2-11-5-4(9-7(11)15)8-6(14)10-5/h4-5H,1-2H2,(H,9,15)(H,12,13)(H2,8,10,14)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=12.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: 0.55097  SlogP: -1.5487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107313  Sterimol/B1: 2.74832  Sterimol/B2: 3.47878  Sterimol/B3: 4.31257
  Sterimol/B4: 4.72671  Sterimol/L: 11.9749 
 
 Surface and Volume Properties
  Accessible surface: 381.422  Positive charged surface: 249.624  Negative charged surface: 131.798  Volume: 172.5
  Hydrophobic surface: 90.8258  Hydrophilic surface: 290.5962
 
 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


MMs00228410
ASINEX-ZINC01066238