MMsINC Database Search


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

MMsINC code: MMs02286367

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CNc1nc2c(nc1C(O)=O)cccc2

InChI:

InChI=1/C18H17N3O4/c1-24-14-8-7-11(9-15(14)25-2)10-19-17-16(18(22)23)20-12-5-3-4-6-13(12)21-17/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.266 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -2.78278	SlogP: 3.2237	Reactive groups: 0

Topological Properties
Globularity: 0.11053	Sterimol/B1: 2.56554	Sterimol/B2: 4.49307	Sterimol/B3: 5.62413
Sterimol/B4: 5.86451	Sterimol/L: 18.1659

Surface and Volume Properties
Accessible surface: 609.683	Positive charged surface: 426.533	Negative charged surface: 183.15	Volume: 314.375
Hydrophobic surface: 443.542	Hydrophilic surface: 166.141

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02286368
NCID-ZINC01645531