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IBS-ZINC05249055

 MMsINC code: MMs01934835
Type: Neutral
Formula: C12H12N6O3
SMILES:   O=C1N=C(NC(N)=C1\C=N\Nc1ccc(cc1)C(O)=O)N
InChI:   InChI=1/C12H12N6O3/c13-9-8(10(19)17-12(14)16-9)5-15-18-7-3-1-6(2-4-7)11(20)21/h1-5,18H,(H,20,21)(H5,13,14,16,17,19)/b15-5+

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Potential Energy
Epot(MMFF94)=31.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.267 g/mol  logS: -2.28739  SlogP: -0.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00351e-07  Sterimol/B1: 2.09761  Sterimol/B2: 2.098  Sterimol/B3: 3.11599
  Sterimol/B4: 5.5653  Sterimol/L: 16.8604 
 
 Surface and Volume Properties
  Accessible surface: 494.983  Positive charged surface: 318.812  Negative charged surface: 176.171  Volume: 247.375
  Hydrophobic surface: 147.764  Hydrophilic surface: 347.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs01934836
IBS-ZINC05249055