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


NCID-ZINC01319803

 MMsINC code: MMs02218530
Type: Ionized
Formula: C9H11ClN3O5-
SMILES:   ClC1=CN(C2OC(CO)C(O)C2[O-])C(=O)N=C1N
InChI:   InChI=1/C9H11ClN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-15H,2H2,(H2,11,12,17)/q-1/t4-,5+,6+,8+/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)=32.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.656 g/mol  logS: -0.97476  SlogP: -1.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119695  Sterimol/B1: 3.13236  Sterimol/B2: 3.57438  Sterimol/B3: 4.09838
  Sterimol/B4: 5.33091  Sterimol/L: 12.8324 
 
 Surface and Volume Properties
  Accessible surface: 439.696  Positive charged surface: 232.421  Negative charged surface: 207.275  Volume: 215.125
  Hydrophobic surface: 193.128  Hydrophilic surface: 246.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02218529
NCID-ZINC01319803