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NCID-ZINC01570946

 MMsINC code: MMs02231159
Type: Neutral
Formula: C6H4N4O4
SMILES:   O=C1NC(=O)NC2=C1NC(=O)NC2=O
InChI:   InChI=1/C6H4N4O4/c11-3-1-2(8-6(14)9-3)4(12)10-5(13)7-1/h(H2,7,10,12,13)(H2,8,9,11,14)

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Potential Energy
Epot(MMFF94)=-33.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.122 g/mol  logS: -1.32734  SlogP: -2.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.67727e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09742  Sterimol/B3: 3.6763
  Sterimol/B4: 5.04334  Sterimol/L: 10.3321 
 
 Surface and Volume Properties
  Accessible surface: 319.472  Positive charged surface: 175.98  Negative charged surface: 143.492  Volume: 140.75
  Hydrophobic surface: 15.6496  Hydrophilic surface: 303.8224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.