MMsINC Database Search


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

MMsINC code: MMs03091577

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

N(=Nc1cc2c(cc1)cccc2)c1c2c(ccc1N)cccc2

InChI:

InChI=1/C20H15N3/c21-19-12-10-15-6-3-4-8-18(15)20(19)23-22-17-11-9-14-5-1-2-7-16(14)13-17/h1-13H,21H2/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.578 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -6.75432	SlogP: 5.9906	Reactive groups: 0

Topological Properties
Globularity: 0.000610764	Sterimol/B1: 2.2134	Sterimol/B2: 2.22449	Sterimol/B3: 5.30154
Sterimol/B4: 5.49914	Sterimol/L: 16.3753

Surface and Volume Properties
Accessible surface: 537.2	Positive charged surface: 276.238	Negative charged surface: 237.954	Volume: 294.875
Hydrophobic surface: 486.517	Hydrophilic surface: 50.683

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.