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


NCID-ZINC01669976

 MMsINC code: MMs02306078
Type: Neutral
Formula: C8H11N5O
SMILES:   O(CCC)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C8H11N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h4H,2-3H2,1H3,(H3,9,10,11,12,13)

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)=3.90566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.21 g/mol  logS: -2.68518  SlogP: 0.7239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209315  Sterimol/B1: 2.37497  Sterimol/B2: 2.3752  Sterimol/B3: 4.63704
  Sterimol/B4: 5.2308  Sterimol/L: 12.9083 
 
 Surface and Volume Properties
  Accessible surface: 406.192  Positive charged surface: 325.168  Negative charged surface: 81.0234  Volume: 179.25
  Hydrophobic surface: 212.254  Hydrophilic surface: 193.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.