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


NCID-ZINC01703498

 MMsINC code: MMs02332534
Type: Ionized
Formula: C17H19N4O4-
SMILES:   O=C(NC(C(=O)NC(C(C)C)C(=O)[O-])C)c1nc2c(nc1)cccc2
InChI:   InChI=1/C17H20N4O4/c1-9(2)14(17(24)25)21-15(22)10(3)19-16(23)13-8-18-11-6-4-5-7-12(11)20-13/h4-10,14H,1-3H3,(H,19,23)(H,21,22)(H,24,25)/p-1/t10-,14+/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)=93.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -2.46995  SlogP: -0.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487099  Sterimol/B1: 2.34117  Sterimol/B2: 3.73626  Sterimol/B3: 5.72271
  Sterimol/B4: 6.39198  Sterimol/L: 17.4812 
 
 Surface and Volume Properties
  Accessible surface: 593.635  Positive charged surface: 348.858  Negative charged surface: 244.777  Volume: 320.375
  Hydrophobic surface: 356.418  Hydrophilic surface: 237.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs02332533
NCID-ZINC01703498