MMsINC Database Search


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

MMsINC code: MMs02142426

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccc(nc2)NC(=O)C)c1C

InChI:

InChI=1/C18H16N4O3/c1-11-16(17(22-25-11)13-6-4-3-5-7-13)18(24)21-14-8-9-15(19-10-14)20-12(2)23/h3-10H,1-2H3,(H,21,24)(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4752 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -3.97236	SlogP: 3.25572	Reactive groups: 0

Topological Properties
Globularity: 0.0469106	Sterimol/B1: 2.27954	Sterimol/B2: 3.24761	Sterimol/B3: 3.74657
Sterimol/B4: 10.238	Sterimol/L: 16.5063

Surface and Volume Properties
Accessible surface: 587.38	Positive charged surface: 329.726	Negative charged surface: 257.654	Volume: 312.75
Hydrophobic surface: 457.163	Hydrophilic surface: 130.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.