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


PUBCHEM-ZINC05963371

 MMsINC code: MMs03463759
Type: Neutral
Formula: C10H11N5O2
SMILES:   OC(=O)c1nc2c(nc(nc2C(C)C)N)nc1
InChI:   InChI=1/C10H11N5O2/c1-4(2)6-7-8(15-10(11)14-6)12-3-5(13-7)9(16)17/h3-4H,1-2H3,(H,16,17)(H2,11,12,14,15)

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)=44.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.231 g/mol  logS: -1.98587  SlogP: 0.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992704  Sterimol/B1: 2.37495  Sterimol/B2: 2.56763  Sterimol/B3: 4.87429
  Sterimol/B4: 7.09038  Sterimol/L: 11.8764 
 
 Surface and Volume Properties
  Accessible surface: 436.806  Positive charged surface: 303.456  Negative charged surface: 133.35  Volume: 208.25
  Hydrophobic surface: 150.328  Hydrophilic surface: 286.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03463760
PUBCHEM-ZINC05963371