Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
PUBCHEM-ZINC04823841
MMsINC code: MMs03175562
Type:
Neutral
Formula:
C
1
6
H
1
9
N
5
O
7
SMILES:
O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(N)c2nc1
InChI:
InChI=1/C16H19N5O7/c1-7(22)26-10-4-25-16(13(28-9(3)24)12(10)27-8(2)23)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3,(H2,17,18,19)/t10-,12-,13-,16+/m1/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
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)=100.939 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 393.356 g/mol
logS: -2.81689
SlogP: -0.1721
Reactive groups: 0
Topological Properties
Globularity: 0.22896
Sterimol/B1: 3.46211
Sterimol/B2: 5.06188
Sterimol/B3: 5.12415
Sterimol/B4: 6.31228
Sterimol/L: 13.845
Surface and Volume Properties
Accessible surface: 562.022
Positive charged surface: 377.224
Negative charged surface: 184.799
Volume: 333.125
Hydrophobic surface: 333.663
Hydrophilic surface: 228.359
Pharmacophoric Properties
Hydrogen bond donors: 1
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: 1
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.