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


NCID-ZINC01680070

 MMsINC code: MMs02314488
Type: Neutral
Formula: C11H9ClN4O2
SMILES:   Clc1ncnc(Nc2ccc(cc2)C(O)=O)c1N
InChI:   InChI=1/C11H9ClN4O2/c12-9-8(13)10(15-5-14-9)16-7-3-1-6(2-4-7)11(17)18/h1-5H,13H2,(H,17,18)(H,14,15,16)

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)=77.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.672 g/mol  logS: -2.95515  SlogP: 2.154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268244  Sterimol/B1: 2.29636  Sterimol/B2: 2.70316  Sterimol/B3: 3.14598
  Sterimol/B4: 6.02786  Sterimol/L: 15.1675 
 
 Surface and Volume Properties
  Accessible surface: 450.33  Positive charged surface: 246.511  Negative charged surface: 203.819  Volume: 221.5
  Hydrophobic surface: 229.9  Hydrophilic surface: 220.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02314489
NCID-ZINC01680070