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


PUBCHEM-ZINC05853094

 MMsINC code: MMs03417992
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1CC(n2c3ncnc(N)c3nc2)C(O)C1C(OC)OC
InChI:   InChI=1/C12H17N5O4/c1-19-12(20-2)9-8(18)6(3-21-9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,3H2,1-2H3,(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)=87.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.65304  SlogP: -0.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910308  Sterimol/B1: 3.25193  Sterimol/B2: 3.69563  Sterimol/B3: 4.16518
  Sterimol/B4: 5.15382  Sterimol/L: 15.8296 
 
 Surface and Volume Properties
  Accessible surface: 509.466  Positive charged surface: 414.289  Negative charged surface: 95.1764  Volume: 259.75
  Hydrophobic surface: 292.013  Hydrophilic surface: 217.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.