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


PUBCHEM-ZINC05941120

 MMsINC code: MMs03454234
Type: Neutral
Formula: C11H14N6O2
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1CN
InChI:   InChI=1/C11H14N6O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2,12H2,(H2,13,14,15)/t6-,8+,9+/m1/s1

Download   format file 
Drug Similarity  |  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)=49.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.273 g/mol  logS: -1.34862  SlogP: -1.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123865  Sterimol/B1: 2.35026  Sterimol/B2: 3.65605  Sterimol/B3: 4.78934
  Sterimol/B4: 5.31859  Sterimol/L: 14.228 
 
 Surface and Volume Properties
  Accessible surface: 472.169  Positive charged surface: 361.682  Negative charged surface: 110.487  Volume: 232.375
  Hydrophobic surface: 144.998  Hydrophilic surface: 327.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03454235
PUBCHEM-ZINC05941120