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NCID-ZINC01654702

 MMsINC code: MMs02293388
Type: Neutral
Formula: C21H17N3O8
SMILES:   O(c1nc2c(nc1C(O)=O)cccc2)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C21H17N3O8/c25-16(26)10-9-15(20(28)29)23-18(27)11-5-7-12(8-6-11)32-19-17(21(30)31)22-13-3-1-2-4-14(13)24-19/h1-8,15H,9-10H2,(H,23,27)(H,25,26)(H,28,29)(H,30,31)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.38 g/mol  logS: -3.12187  SlogP: 2.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766044  Sterimol/B1: 2.61237  Sterimol/B2: 3.51557  Sterimol/B3: 4.64223
  Sterimol/B4: 8.17187  Sterimol/L: 17.6721 
 
 Surface and Volume Properties
  Accessible surface: 711.06  Positive charged surface: 405.281  Negative charged surface: 305.779  Volume: 372.875
  Hydrophobic surface: 354.688  Hydrophilic surface: 356.372
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02293389
NCID-ZINC01654702