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


NCID-ZINC01680612

 MMsINC code: MMs02314764
Type: Neutral
Formula: C11H12ClN5O
SMILES:   Clc1cc(NC(=O)Nn2c(nnc2C)C)ccc1
InChI:   InChI=1/C11H12ClN5O/c1-7-14-15-8(2)17(7)16-11(18)13-10-5-3-4-9(12)6-10/h3-6H,1-2H3,(H2,13,16,18)

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)=36.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.704 g/mol  logS: -2.54583  SlogP: 2.32394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780664  Sterimol/B1: 2.06976  Sterimol/B2: 2.94946  Sterimol/B3: 4.17086
  Sterimol/B4: 6.06675  Sterimol/L: 14.4341 
 
 Surface and Volume Properties
  Accessible surface: 474.982  Positive charged surface: 243.086  Negative charged surface: 231.896  Volume: 232.5
  Hydrophobic surface: 378.536  Hydrophilic surface: 96.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.