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IBS-ZINC01506122

 MMsINC code: MMs01771143
Type: Neutral
Formula: C19H16N4O5
SMILES:   O1CCOc2c1cc(cc2)C(=O)NCC(=O)N\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C19H16N4O5/c24-16(22-23-17-12-3-1-2-4-13(12)21-19(17)26)10-20-18(25)11-5-6-14-15(9-11)28-8-7-27-14/h1-6,9H,7-8,10H2,(H,20,25)(H,22,24)(H,21,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.36 g/mol  logS: -4.61005  SlogP: 0.6602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00384084  Sterimol/B1: 2.544  Sterimol/B2: 2.87998  Sterimol/B3: 2.95918
  Sterimol/B4: 6.72572  Sterimol/L: 21.9447 
 
 Surface and Volume Properties
  Accessible surface: 640.344  Positive charged surface: 400.036  Negative charged surface: 240.309  Volume: 333.25
  Hydrophobic surface: 432.991  Hydrophilic surface: 207.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.