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NCID-ZINC01614668

 MMsINC code: MMs02264483
Type: Ionized
Formula: C19H20N6O4-2
SMILES:   O=C([O-])c1ccccc1N=NN(CCCN(N=Nc1ccccc1C(=O)[O-])C)C
InChI:   InChI=1/C19H22N6O4/c1-24(22-20-16-10-5-3-8-14(16)18(26)27)12-7-13-25(2)23-21-17-11-6-4-9-15(17)19(28)29/h3-6,8-11H,7,12-13H2,1-2H3,(H,26,27)(H,28,29)/p-2/b22-20+,23-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.407 g/mol  logS: -3.52431  SlogP: 1.3649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660986  Sterimol/B1: 2.15305  Sterimol/B2: 4.17103  Sterimol/B3: 5.19174
  Sterimol/B4: 7.23698  Sterimol/L: 20.2015 
 
 Surface and Volume Properties
  Accessible surface: 700.451  Positive charged surface: 414.88  Negative charged surface: 285.571  Volume: 368.375
  Hydrophobic surface: 543.773  Hydrophilic surface: 156.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  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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MMs02264482
NCID-ZINC01614668