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


PUBCHEM-ZINC01692714

 MMsINC code: MMs02818673
Type: Neutral
Formula: C8H9N5O
SMILES:   O=C1N=C(Nc2nccnc12)N(C)C
InChI:   InChI=1/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)

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)=38.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.194 g/mol  logS: 0.12542  SlogP: -0.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178184  Sterimol/B1: 2.51316  Sterimol/B2: 2.51364  Sterimol/B3: 3.87887
  Sterimol/B4: 4.54166  Sterimol/L: 12.1125 
 
 Surface and Volume Properties
  Accessible surface: 372.361  Positive charged surface: 304.674  Negative charged surface: 67.6866  Volume: 173.125
  Hydrophobic surface: 244.669  Hydrophilic surface: 127.692
 
 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.