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


NCID-ZINC05955983

 MMsINC code: MMs02513300
Type: Neutral
Formula: C16H19N5O5
SMILES:   O1C(CO)C(O)CC1N1C=C(N=NNCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C16H19N5O5/c22-9-13-12(23)6-14(26-13)21-8-11(15(24)18-16(21)25)19-20-17-7-10-4-2-1-3-5-10/h1-5,8,12-14,22-23H,6-7,9H2,(H,17,19)(H,18,24,25)/t12-,13-,14+/m0/s1

Download   format file 
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)=75.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.358 g/mol  logS: -1.84612  SlogP: 0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410756  Sterimol/B1: 2.5408  Sterimol/B2: 5.06287  Sterimol/B3: 5.99982
  Sterimol/B4: 6.68364  Sterimol/L: 11.4131 
 
 Surface and Volume Properties
  Accessible surface: 541.112  Positive charged surface: 321.332  Negative charged surface: 219.78  Volume: 316
  Hydrophobic surface: 320.401  Hydrophilic surface: 220.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.