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IBS-ZINC01824128

 MMsINC code: MMs01777490
Type: Tautomer
Formula: C24H19N5O5
SMILES:   Oc1cc(O)ccc1\C=N/NC(=O)C(NC(=O)c1ccccc1)C1=NNC(=O)c2c1cccc2
InChI:   InChI=1/C24H19N5O5/c30-16-11-10-15(19(31)12-16)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,30-31H,(H,26,32)(H,28,34)(H,29,33)/b25-13-/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=180.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.446 g/mol  logS: -5.58773  SlogP: 1.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124073  Sterimol/B1: 3.23031  Sterimol/B2: 4.24016  Sterimol/B3: 5.36539
  Sterimol/B4: 8.38309  Sterimol/L: 18.4899 
 
 Surface and Volume Properties
  Accessible surface: 704.013  Positive charged surface: 387.55  Negative charged surface: 316.464  Volume: 401.125
  Hydrophobic surface: 428.497  Hydrophilic surface: 275.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01777489
IBS-ZINC01824128