MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02479969

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

Oc1c(\C=N\N=C/c2c(O)c(ncc2CO)C)c(cnc1C)CO

InChI:

InChI=1/C16H18N4O4/c1-9-15(23)13(11(7-21)3-17-9)5-19-20-6-14-12(8-22)4-18-10(2)16(14)24/h3-6,21-24H,7-8H2,1-2H3/b19-5-,20-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.093 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -0.42154	SlogP: 1.47504	Reactive groups: 0

Topological Properties
Globularity: 0.19507	Sterimol/B1: 2.41659	Sterimol/B2: 2.86577	Sterimol/B3: 6.56749
Sterimol/B4: 7.0063	Sterimol/L: 14.3194

Surface and Volume Properties
Accessible surface: 559.238	Positive charged surface: 425.946	Negative charged surface: 133.293	Volume: 303.25
Hydrophobic surface: 347.401	Hydrophilic surface: 211.837

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.