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


NCID-ZINC05086435

 MMsINC code: MMs02439421
Type: Neutral
Formula: C12H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2)C(NO)=N
InChI:   InChI=1/C12H15N5O5/c13-10(16-21)6-2-17(11-5(6)1-14-4-15-11)12-9(20)8(19)7(3-18)22-12/h1-2,4,7-9,12,18-21H,3H2,(H2,13,16)/t7-,8+,9+,12-/m0/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)=112.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.282 g/mol  logS: -1.52957  SlogP: -1.55753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102148  Sterimol/B1: 3.7355  Sterimol/B2: 4.01936  Sterimol/B3: 4.53981
  Sterimol/B4: 7.78168  Sterimol/L: 12.7459 
 
 Surface and Volume Properties
  Accessible surface: 509.523  Positive charged surface: 376.313  Negative charged surface: 127.297  Volume: 259.25
  Hydrophobic surface: 183.181  Hydrophilic surface: 326.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.