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


PUBCHEM-ZINC05389693

 MMsINC code: MMs03255514
Type: Neutral
Formula: C14H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)cc1ncnc(N)c1c2
InChI:   InChI=1/C14H15N5O4/c15-13-6-1-9-8(2-7(6)16-4-17-13)18-5-19(9)14-12(22)11(21)10(3-20)23-14/h1-2,4-5,10-12,14,20-22H,3H2,(H2,15,16,17)/t10-,11+,12-,14+/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)=99.2769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.305 g/mol  logS: -2.04486  SlogP: -0.7313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054934  Sterimol/B1: 2.7192  Sterimol/B2: 3.8511  Sterimol/B3: 3.92484
  Sterimol/B4: 5.08283  Sterimol/L: 15.7247 
 
 Surface and Volume Properties
  Accessible surface: 503.675  Positive charged surface: 360.949  Negative charged surface: 137.19  Volume: 270.5
  Hydrophobic surface: 198.102  Hydrophilic surface: 305.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.