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


NCID-ZINC05574700

 MMsINC code: MMs02477132
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2C=3N(CCN=3)C=Nc12
InChI:   InChI=1/C12H15N5O4/c18-4-7-8(19)9(20)12(21-7)17-11-6(3-15-17)10-13-1-2-16(10)5-14-11/h3,5,7-9,12,18-20H,1-2,4H2/t7-,8+,9+,12-/m0/s1

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)=120.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -0.43125  SlogP: -1.6743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858633  Sterimol/B1: 2.46503  Sterimol/B2: 3.79919  Sterimol/B3: 4.54915
  Sterimol/B4: 5.97054  Sterimol/L: 14.9526 
 
 Surface and Volume Properties
  Accessible surface: 503.684  Positive charged surface: 403.402  Negative charged surface: 100.282  Volume: 252
  Hydrophobic surface: 283.431  Hydrophilic surface: 220.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.