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PUBCHEM-ZINC00967496

 MMsINC code: MMs02746038
Type: Neutral
Formula: C6H6N4O4
SMILES:   O=C1NC(=O)NC=C1C(=O)NC(=O)N
InChI:   InChI=1/C6H6N4O4/c7-5(13)9-3(11)2-1-8-6(14)10-4(2)12/h1H,(H3,7,9,11,13)(H2,8,10,12,14)

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Potential Energy
Epot(MMFF94)=-34.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.138 g/mol  logS: -0.92973  SlogP: -2.0954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000741252  Sterimol/B1: 2.097  Sterimol/B2: 2.1564  Sterimol/B3: 2.54607
  Sterimol/B4: 4.95189  Sterimol/L: 12.4116 
 
 Surface and Volume Properties
  Accessible surface: 345.742  Positive charged surface: 200.155  Negative charged surface: 145.587  Volume: 149
  Hydrophobic surface: 42.9175  Hydrophilic surface: 302.8245
 
 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.