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IBS-ZINC01296814

 MMsINC code: MMs01766311
Type: Neutral
Formula: C19H18N4O5
SMILES:   O(C)c1cc(ccc1OC)C(=O)NCC(=O)N\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C19H18N4O5/c1-27-14-8-7-11(9-15(14)28-2)18(25)20-10-16(24)22-23-17-12-5-3-4-6-13(12)21-19(17)26/h3-9H,10H2,1-2H3,(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)=155.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.376 g/mol  logS: -4.46121  SlogP: 0.9062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00480594  Sterimol/B1: 2.3841  Sterimol/B2: 2.9001  Sterimol/B3: 2.9772
  Sterimol/B4: 7.57717  Sterimol/L: 20.41 
 
 Surface and Volume Properties
  Accessible surface: 668.618  Positive charged surface: 429.199  Negative charged surface: 239.419  Volume: 344.5
  Hydrophobic surface: 447.65  Hydrophilic surface: 220.968
 
 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.