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IBS-ZINC02130687

 MMsINC code: MMs01792773
Type: Ionized
Formula: C16H18N3O5-
SMILES:   O=C1N(C(C(C)C)C(=O)NCCC(=O)[O-])C(=O)Nc2c1cccc2
InChI:   InChI=1/C16H19N3O5/c1-9(2)13(14(22)17-8-7-12(20)21)19-15(23)10-5-3-4-6-11(10)18-16(19)24/h3-6,9,13H,7-8H2,1-2H3,(H,17,22)(H,18,24)(H,20,21)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.04224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.336 g/mol  logS: -2.87344  SlogP: -0.0449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134649  Sterimol/B1: 2.90751  Sterimol/B2: 3.15619  Sterimol/B3: 4.42534
  Sterimol/B4: 8.72746  Sterimol/L: 15.208 
 
 Surface and Volume Properties
  Accessible surface: 560.136  Positive charged surface: 319.958  Negative charged surface: 240.178  Volume: 301.25
  Hydrophobic surface: 332.92  Hydrophilic surface: 227.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01792772
IBS-ZINC02130687