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CHEMSTAR-ZINC04179721

 MMsINC code: MMs01110429
Type: Neutral
Formula: C11H8N4O5
SMILES:   O=C1NC(=O)NC(=O)C1=NNc1cc(ccc1)C(O)=O
InChI:   InChI=1/C11H8N4O5/c16-8-7(9(17)13-11(20)12-8)15-14-6-3-1-2-5(4-6)10(18)19/h1-4,14H,(H,18,19)(H2,12,13,16,17,20)

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Potential Energy
Epot(MMFF94)=27.6108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.208 g/mol  logS: -2.44446  SlogP: -0.4813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00109335  Sterimol/B1: 2.097  Sterimol/B2: 2.29603  Sterimol/B3: 2.53938
  Sterimol/B4: 6.2006  Sterimol/L: 15.7863 
 
 Surface and Volume Properties
  Accessible surface: 463.303  Positive charged surface: 241.691  Negative charged surface: 221.612  Volume: 218.875
  Hydrophobic surface: 143.054  Hydrophilic surface: 320.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01110430
CHEMSTAR-ZINC04179721