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NCID-ZINC01738553

 MMsINC code: MMs02358852
Type: Neutral
Formula: C6H8N4O4
SMILES:   O=C1NC(=O)NC1CC(=O)NC(=O)N
InChI:   InChI=1/C6H8N4O4/c7-5(13)9-3(11)1-2-4(12)10-6(14)8-2/h2H,1H2,(H3,7,9,11,13)(H2,8,10,12,14)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-27.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.154 g/mol  logS: -0.52949  SlogP: -2.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589277  Sterimol/B1: 2.77907  Sterimol/B2: 3.10246  Sterimol/B3: 3.23194
  Sterimol/B4: 4.48772  Sterimol/L: 12.3204 
 
 Surface and Volume Properties
  Accessible surface: 367.207  Positive charged surface: 225.897  Negative charged surface: 141.31  Volume: 155.875
  Hydrophobic surface: 50.913  Hydrophilic surface: 316.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.