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NCID-ZINC01604354

 MMsINC code: MMs02256860
Type: Neutral
Formula: C12H8N4O3
SMILES:   O=C1N(C=NC2=C1NC(=O)NC2=O)c1ccccc1
InChI:   InChI=1/C12H8N4O3/c17-10-8-9(14-12(19)15-10)11(18)16(6-13-8)7-4-2-1-3-5-7/h1-6H,(H2,14,15,17,19)

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Potential Energy
Epot(MMFF94)=43.6429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.221 g/mol  logS: -3.19504  SlogP: 0.1125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597872  Sterimol/B1: 3.06369  Sterimol/B2: 3.19661  Sterimol/B3: 3.36738
  Sterimol/B4: 4.23215  Sterimol/L: 13.9245 
 
 Surface and Volume Properties
  Accessible surface: 439.496  Positive charged surface: 244.929  Negative charged surface: 194.567  Volume: 215.25
  Hydrophobic surface: 214.218  Hydrophilic surface: 225.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.