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NCID-ZINC04744370

 MMsINC code: MMs02399942
Type: Neutral
Formula: C15H14N6O4
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)/b16-7+

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Potential Energy
Epot(MMFF94)=69.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.315 g/mol  logS: -2.85532  SlogP: -0.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00398939  Sterimol/B1: 2.10216  Sterimol/B2: 2.35406  Sterimol/B3: 2.50738
  Sterimol/B4: 7.50305  Sterimol/L: 16.8507 
 
 Surface and Volume Properties
  Accessible surface: 574.353  Positive charged surface: 394.274  Negative charged surface: 180.08  Volume: 292.875
  Hydrophobic surface: 316.052  Hydrophilic surface: 258.301
 
 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


MMs02399943
NCID-ZINC04744370