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


PUBCHEM-ZINC00339482

 MMsINC code: MMs02658853
Type: Neutral
Formula: C9H12N6O
SMILES:   O=C1N(c2nc(nc(N)c2N=C1)N(C)C)C
InChI:   InChI=1/C9H12N6O/c1-14(2)9-12-7(10)6-8(13-9)15(3)5(16)4-11-6/h4H,1-3H3,(H2,10,12,13)

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)=30.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.236 g/mol  logS: -1.56207  SlogP: -0.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243111  Sterimol/B1: 1.97954  Sterimol/B2: 2.50935  Sterimol/B3: 2.52139
  Sterimol/B4: 7.85012  Sterimol/L: 12.0795 
 
 Surface and Volume Properties
  Accessible surface: 411.085  Positive charged surface: 358.773  Negative charged surface: 52.312  Volume: 203.625
  Hydrophobic surface: 238.677  Hydrophilic surface: 172.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.