MMsINC Database Search


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

MMsINC code: MMs02143194

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1n(nc(c1)-c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-20-16(18-17(21)14-10-6-3-7-11-14)12-15(19-20)13-8-4-2-5-9-13/h2-12H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0728 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.39136	SlogP: 3.6986	Reactive groups: 0

Topological Properties
Globularity: 0.00265071	Sterimol/B1: 2.09815	Sterimol/B2: 2.1871	Sterimol/B3: 2.51319
Sterimol/B4: 8.24714	Sterimol/L: 17.0432

Surface and Volume Properties
Accessible surface: 530.326	Positive charged surface: 303.689	Negative charged surface: 226.637	Volume: 277.375
Hydrophobic surface: 477.663	Hydrophilic surface: 52.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.