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NCID-ZINC04744370

 MMsINC code: MMs02399943
Type: Ionized
Formula: C15H13N6O4-
SMILES:   O=C1N(C)C(=O)N(C=2N/C(/NC1=2)=N\N=C\c1ccccc1C(=O)[O-])C
InChI:   InChI=1/C15H14N6O4/c1-20-11-10(12(22)21(2)15(20)25)17-14(18-11)19-16-7-8-5-3-4-6-9(8)13(23)24/h3-7H,1-2H3,(H,23,24)(H2,17,18,19)/p-1/b16-7+

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Potential Energy
Epot(MMFF94)=41.1194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.307 g/mol  logS: -3.11577  SlogP: -1.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0062414  Sterimol/B1: 2.04049  Sterimol/B2: 2.39824  Sterimol/B3: 2.99952
  Sterimol/B4: 7.28022  Sterimol/L: 16.999 
 
 Surface and Volume Properties
  Accessible surface: 566.772  Positive charged surface: 355.693  Negative charged surface: 211.079  Volume: 293.75
  Hydrophobic surface: 318.342  Hydrophilic surface: 248.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs02399942
NCID-ZINC04744370