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NCID-ZINC01722685

 MMsINC code: MMs02347104
Type: Neutral
Formula: C20H21IN8O5
SMILES:   Ic1cc(ccc1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C20H21IN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.343 g/mol  logS: -4.24001  SlogP: 1.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638281  Sterimol/B1: 2.79926  Sterimol/B2: 3.43162  Sterimol/B3: 6.1382
  Sterimol/B4: 7.08451  Sterimol/L: 21.2447 
 
 Surface and Volume Properties
  Accessible surface: 759.318  Positive charged surface: 463.44  Negative charged surface: 295.878  Volume: 430.125
  Hydrophobic surface: 323.521  Hydrophilic surface: 435.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02347105
NCID-ZINC01722685