MMsINC Database Search


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

MMsINC code: MMs02105393

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

o1c2c(cc1-c1nc(ncc1)-c1ccncc1)cccc2OC

InChI:

InChI=1/C18H13N3O2/c1-22-15-4-2-3-13-11-16(23-17(13)15)14-7-10-20-18(21-14)12-5-8-19-9-6-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1061 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -5.57495	SlogP: 3.9604	Reactive groups: 0

Topological Properties
Globularity: 0.00229783	Sterimol/B1: 2.37218	Sterimol/B2: 2.37693	Sterimol/B3: 4.05921
Sterimol/B4: 6.30838	Sterimol/L: 17.262

Surface and Volume Properties
Accessible surface: 556.767	Positive charged surface: 384.475	Negative charged surface: 160.12	Volume: 288.375
Hydrophobic surface: 496.953	Hydrophilic surface: 59.814

Pharmacophoric Properties
Hydrogen bond donors: 0	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.