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


NCID-ZINC01604339

 MMsINC code: MMs02256837
Type: Ionized
Formula: C11H12ClN4O4-
SMILES:   Clc1ncnc2n(cnc12)C1OC(C)C(O)C(O)C1[O-]
InChI:   InChI=1/C11H12ClN4O4/c1-4-6(17)7(18)8(19)11(20-4)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-18H,1H3/q-1/t4-,6+,7+,8+,11-/m1/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)=56.3129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.694 g/mol  logS: -2.37482  SlogP: 0.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159196  Sterimol/B1: 2.27372  Sterimol/B2: 2.99229  Sterimol/B3: 4.78524
  Sterimol/B4: 6.54502  Sterimol/L: 13.4384 
 
 Surface and Volume Properties
  Accessible surface: 467.704  Positive charged surface: 270.398  Negative charged surface: 197.306  Volume: 239.875
  Hydrophobic surface: 267.671  Hydrophilic surface: 200.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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:  
   
Parent related molecule:


MMs02256836
NCID-ZINC01604339