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PUBCHEM-ZINC04618672

 MMsINC code: MMs03142396
Type: Ionized
Formula: C11H11N6O2-
SMILES:   O=C([O-])c1ccc(NC=2N=C(N)C(=N)N(N=2)C)cc1
InChI:   InChI=1/C11H12N6O2/c1-17-9(13)8(12)15-11(16-17)14-7-4-2-6(3-5-7)10(18)19/h2-5,13H,1H3,(H,18,19)(H3,12,14,15,16)/p-1/b13-9-

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Potential Energy
Epot(MMFF94)=50.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.249 g/mol  logS: -2.86898  SlogP: -0.98713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719333  Sterimol/B1: 2.36703  Sterimol/B2: 2.40625  Sterimol/B3: 2.52068
  Sterimol/B4: 6.40098  Sterimol/L: 15.0989 
 
 Surface and Volume Properties
  Accessible surface: 470.392  Positive charged surface: 287.974  Negative charged surface: 182.418  Volume: 230
  Hydrophobic surface: 210.841  Hydrophilic surface: 259.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03142395
PUBCHEM-ZINC04618672