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IBS-ZINC01781719

 MMsINC code: MMs01774524
Type: Neutral
Formula: C12H12N6O4
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)CNC1=NNC(=O)NC1=O
InChI:   InChI=1/C12H12N6O4/c19-8-3-1-7(2-4-8)5-14-16-9(20)6-13-10-11(21)15-12(22)18-17-10/h1-5,19H,6H2,(H,13,17)(H,16,20)(H2,15,18,21,22)/b14-5+

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Potential Energy
Epot(MMFF94)=79.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.266 g/mol  logS: -2.3375  SlogP: -1.4152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00257583  Sterimol/B1: 2.3162  Sterimol/B2: 2.43253  Sterimol/B3: 2.55568
  Sterimol/B4: 5.58166  Sterimol/L: 19.7116 
 
 Surface and Volume Properties
  Accessible surface: 540.861  Positive charged surface: 327.281  Negative charged surface: 213.579  Volume: 255.875
  Hydrophobic surface: 198.446  Hydrophilic surface: 342.415
 
 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: no related molecules available.