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IBS-ZINC03985238

MMsINC code: MMs01873472

Type: Neutral
Formula: C19H17N3O5
SMILES:   O=C1N(CC(=O)NC(Cc2ccccc2)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H17N3O5/c23-16(20-15(18(25)26)10-12-6-2-1-3-7-12)11-22-17(24)13-8-4-5-9-14(13)21-19(22)27/h1-9,15H,10-11H2,(H,20,23)(H,21,27)(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -3.82969  SlogP: 1.48637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882766  Sterimol/B1: 2.56156  Sterimol/B2: 3.58087  Sterimol/B3: 3.75217
  Sterimol/B4: 9.00963  Sterimol/L: 15.2707 
 
 Surface and Volume Properties
  Accessible surface: 604.293  Positive charged surface: 338.353  Negative charged surface: 265.939  Volume: 328.125
  Hydrophobic surface: 399.041  Hydrophilic surface: 205.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1

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Ions/Tautomers related molecules


MMs01873473
IBS-ZINC03985238