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IBS-ZINC02133330

MMsINC code: MMs01793453

Type: Neutral
Formula: C15H15N3O5
SMILES:   O=C1N(CC(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C15H15N3O5/c19-12(17-7-3-6-11(17)14(21)22)8-18-13(20)9-4-1-2-5-10(9)16-15(18)23/h1-2,4-5,11H,3,6-8H2,(H,16,23)(H,21,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.301 g/mol  logS: -2.44671  SlogP: 0.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087767  Sterimol/B1: 2.22795  Sterimol/B2: 2.94253  Sterimol/B3: 5.05588
  Sterimol/B4: 5.6925  Sterimol/L: 15.3182 
 
 Surface and Volume Properties
  Accessible surface: 522.029  Positive charged surface: 323.507  Negative charged surface: 198.522  Volume: 275.875
  Hydrophobic surface: 327.523  Hydrophilic surface: 194.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01793454
IBS-ZINC02133330