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NCID-ZINC01760950

 MMsINC code: MMs02367230
Type: Neutral
Formula: C20H23N9O5
SMILES:   OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3NN)N)nc2)C)cc1)CCC(O)=O
InChI:   InChI=1/C20H23N9O5/c1-29(9-11-8-23-16-15(24-11)17(28-22)27-20(21)26-16)12-4-2-10(3-5-12)18(32)25-13(19(33)34)6-7-14(30)31/h2-5,8,13H,6-7,9,22H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H3,21,23,26,27,28)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.462 g/mol  logS: -3.22842  SlogP: 0.2382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810196  Sterimol/B1: 2.50426  Sterimol/B2: 3.92505  Sterimol/B3: 5.82355
  Sterimol/B4: 9.40795  Sterimol/L: 19.8288 
 
 Surface and Volume Properties
  Accessible surface: 752.912  Positive charged surface: 508.597  Negative charged surface: 244.315  Volume: 408.5
  Hydrophobic surface: 281.984  Hydrophilic surface: 470.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  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


MMs02367231
NCID-ZINC01760950