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


NCID-ZINC05823976

 MMsINC code: MMs02503074
Type: Neutral
Formula: C11H16ClN5O5
SMILES:   ClC1(CC)C(N=[N+]=[N-])N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C11H16ClN5O5/c1-2-11(12)8(15-16-13)17(10(21)14-9(11)20)7-3-5(19)6(4-18)22-7/h5-8,18-19H,2-4H2,1H3,(H,14,20,21)/t5-,6-,7-,8-,11+/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)=27.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.732 g/mol  logS: -1.3445  SlogP: 0.4503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138424  Sterimol/B1: 2.52707  Sterimol/B2: 4.04357  Sterimol/B3: 4.43066
  Sterimol/B4: 7.42952  Sterimol/L: 11.9648 
 
 Surface and Volume Properties
  Accessible surface: 487.698  Positive charged surface: 278.882  Negative charged surface: 208.816  Volume: 269.625
  Hydrophobic surface: 177.82  Hydrophilic surface: 309.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.