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NCID-ZINC01727438

 MMsINC code: MMs02351010
Type: Neutral
Formula: C7H8N4O4
SMILES:   O=C1N=C(N)C(=CN1)C(=O)NCC(O)=O
InChI:   InChI=1/C7H8N4O4/c8-5-3(1-10-7(15)11-5)6(14)9-2-4(12)13/h1H,2H2,(H,9,14)(H,12,13)(H3,8,10,11,15)

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Potential Energy
Epot(MMFF94)=8.46955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.165 g/mol  logS: -0.79181  SlogP: -1.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00909626  Sterimol/B1: 2.30778  Sterimol/B2: 2.44076  Sterimol/B3: 2.81197
  Sterimol/B4: 5.49886  Sterimol/L: 13.3802 
 
 Surface and Volume Properties
  Accessible surface: 384.267  Positive charged surface: 229.61  Negative charged surface: 154.656  Volume: 167.875
  Hydrophobic surface: 73.0305  Hydrophilic surface: 311.2365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02351011
NCID-ZINC01727438