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NCID-ZINC01728056

 MMsINC code: MMs02351505
Type: Ionized
Formula: C20H20N8O5-2
SMILES:   O=C(NC(CCC(=O)[O-])C(=O)[O-])c1cc(N(Cc2nc3c(nc(nc3N)N)nc2)C)
ccc1
InChI:   InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-3-10(7-12)18(31)25-13(19(32)33)5-6-14(29)30/h2-4,7-8,13H,5-6,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.431 g/mol  logS: -3.76939  SlogP: -2.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477897  Sterimol/B1: 1.969  Sterimol/B2: 3.01382  Sterimol/B3: 6.67676
  Sterimol/B4: 6.75546  Sterimol/L: 21.0449 
 
 Surface and Volume Properties
  Accessible surface: 720.532  Positive charged surface: 442.914  Negative charged surface: 277.618  Volume: 397.25
  Hydrophobic surface: 278.098  Hydrophilic surface: 442.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Parent related molecule:


MMs02351504
NCID-ZINC01728056