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PUBCHEM-ZINC01845978

 MMsINC code: MMs02823959
Type: Neutral
Formula: C6H6N4O3
SMILES:   O=C1NC(=O)NC=2NC(=O)N(C1=2)C
InChI:   InChI=1/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)

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Potential Energy
Epot(MMFF94)=-7.11738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.139 g/mol  logS: -0.89  SlogP: -1.3501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185444  Sterimol/B1: 2.09749  Sterimol/B2: 2.51301  Sterimol/B3: 3.2581
  Sterimol/B4: 5.20522  Sterimol/L: 10.483 
 
 Surface and Volume Properties
  Accessible surface: 323.483  Positive charged surface: 219.364  Negative charged surface: 104.12  Volume: 139.875
  Hydrophobic surface: 80.3582  Hydrophilic surface: 243.1248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.