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IBS-ZINC00537224

 MMsINC code: MMs01749895
Type: Neutral
Formula: C11H9N5O4
SMILES:   O=C\1NC(=NC(=O)/C/1=N\Nc1cc(ccc1)C(O)=O)N
InChI:   InChI=1/C11H9N5O4/c12-11-13-8(17)7(9(18)14-11)16-15-6-3-1-2-5(4-6)10(19)20/h1-4,15H,(H,19,20)(H3,12,13,14,17,18)

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Potential Energy
Epot(MMFF94)=29.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.224 g/mol  logS: -2.64522  SlogP: -0.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000879304  Sterimol/B1: 2.097  Sterimol/B2: 2.28817  Sterimol/B3: 2.53621
  Sterimol/B4: 6.22475  Sterimol/L: 16.1759 
 
 Surface and Volume Properties
  Accessible surface: 473.379  Positive charged surface: 265.38  Negative charged surface: 207.999  Volume: 224.5
  Hydrophobic surface: 142.779  Hydrophilic surface: 330.6
 
 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


MMs01749896
IBS-ZINC00537224