logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05502109

 MMsINC code: MMs02468917
Type: Tautomer
Formula: C18H19N3O4
SMILES:   O(C(=O)C12N(CC(=N)C1C(O)=O)CCc1c2[nH]c2c1cccc2)CC
InChI:   InChI=1/C18H19N3O4/c1-2-25-17(24)18-14(16(22)23)12(19)9-21(18)8-7-11-10-5-3-4-6-13(10)20-15(11)18/h3-6,14,19-20H,2,7-9H2,1H3,(H,22,23)/b19-12+/t14-,18-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=124.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -3.05167  SlogP: 1.83004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192787  Sterimol/B1: 2.29161  Sterimol/B2: 2.99137  Sterimol/B3: 5.26409
  Sterimol/B4: 7.8666  Sterimol/L: 14.6001 
 
 Surface and Volume Properties
  Accessible surface: 549.227  Positive charged surface: 371.632  Negative charged surface: 172.692  Volume: 308.625
  Hydrophobic surface: 369.972  Hydrophilic surface: 179.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02468916
NCID-ZINC05502109