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IBS-ZINC03946844

 MMsINC code: MMs01872460
Type: Neutral
Formula: C11H11N5O3
SMILES:   Oc1cc(O)ccc1\C=N\NC1=NC(=O)NN=C1C
InChI:   InChI=1/C11H11N5O3/c1-6-10(13-11(19)16-14-6)15-12-5-7-2-3-8(17)4-9(7)18/h2-5,17-18H,1H3,(H2,13,15,16,19)/b12-5+

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Potential Energy
Epot(MMFF94)=95.4915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.241 g/mol  logS: -2.06389  SlogP: 0.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00733865  Sterimol/B1: 2.09675  Sterimol/B2: 2.15027  Sterimol/B3: 2.51448
  Sterimol/B4: 7.05251  Sterimol/L: 14.6192 
 
 Surface and Volume Properties
  Accessible surface: 470.65  Positive charged surface: 293.48  Negative charged surface: 177.17  Volume: 227.375
  Hydrophobic surface: 221.353  Hydrophilic surface: 249.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.