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FDA-ZINC01587572

 MMsINC code: MMs01725639
Type: Ionized
Formula: C19H18N8O5-2
SMILES:   O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc
1
InChI:   InChI=1/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/p-2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.404 g/mol  logS: -3.63844  SlogP: -2.1589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397973  Sterimol/B1: 2.48845  Sterimol/B2: 4.8001  Sterimol/B3: 5.54086
  Sterimol/B4: 6.5025  Sterimol/L: 21.5052 
 
 Surface and Volume Properties
  Accessible surface: 717.751  Positive charged surface: 425.729  Negative charged surface: 292.021  Volume: 377
  Hydrophobic surface: 259.015  Hydrophilic surface: 458.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01725638
FDA-ZINC01587572