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NCID-ZINC01698169

 MMsINC code: MMs02328538
Type: Neutral
Formula: C20H21N7O6
SMILES:   O=C1NC(=Nc2ncc(nc12)C(Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)C)N
InChI:   InChI=1/C20H21N7O6/c1-9(13-8-22-16-15(24-13)18(31)27-20(21)26-16)23-11-4-2-10(3-5-11)17(30)25-12(19(32)33)6-7-14(28)29/h2-5,8-9,12,23H,6-7H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,21,22,26,27,31)/t9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.431 g/mol  logS: -2.35255  SlogP: 0.4826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388818  Sterimol/B1: 2.77901  Sterimol/B2: 3.11408  Sterimol/B3: 4.61931
  Sterimol/B4: 6.87512  Sterimol/L: 21.5288 
 
 Surface and Volume Properties
  Accessible surface: 733.4  Positive charged surface: 456.472  Negative charged surface: 276.928  Volume: 391.875
  Hydrophobic surface: 274.731  Hydrophilic surface: 458.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02328539
NCID-ZINC01698169