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


NCID-ZINC05022607

 MMsINC code: MMs02428937
Type: Neutral
Formula: C14H22N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCCN)c2nc1
InChI:   InChI=1/C14H22N6O4/c15-3-1-2-4-16-12-9-13(18-6-17-12)20(7-19-9)14-11(23)10(22)8(5-21)24-14/h6-8,10-11,14,21-23H,1-5,15H2,(H,16,17,18)/t8-,10+,11+,14-/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)=86.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.368 g/mol  logS: -1.13316  SlogP: -1.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342797  Sterimol/B1: 2.54027  Sterimol/B2: 2.71404  Sterimol/B3: 4.79715
  Sterimol/B4: 6.77964  Sterimol/L: 19.733 
 
 Surface and Volume Properties
  Accessible surface: 608.621  Positive charged surface: 509.597  Negative charged surface: 99.024  Volume: 307.625
  Hydrophobic surface: 307.922  Hydrophilic surface: 300.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02428938
NCID-ZINC05022607