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


PUBCHEM-ZINC05117711

 MMsINC code: MMs03205279
Type: Neutral
Formula: C10H12ClN5O3
SMILES:   ClCC1OC(C(O)C1O)c1[nH]nc2c1ncnc2N
InChI:   InChI=1/C10H12ClN5O3/c11-1-3-7(17)8(18)9(19-3)5-4-6(16-15-5)10(12)14-2-13-4/h2-3,7-9,17-18H,1H2,(H,15,16)(H2,12,13,14)/t3-,7-,8-,9-/m1/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)=80.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.691 g/mol  logS: -1.34956  SlogP: -0.5689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108504  Sterimol/B1: 2.45638  Sterimol/B2: 2.91179  Sterimol/B3: 4.94356
  Sterimol/B4: 6.21365  Sterimol/L: 13.9383 
 
 Surface and Volume Properties
  Accessible surface: 464.371  Positive charged surface: 310.128  Negative charged surface: 154.243  Volume: 231.75
  Hydrophobic surface: 114.963  Hydrophilic surface: 349.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.