MMsINC Database Search


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

MMsINC code: MMs03315497

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

n1cc(N\N=C\c2c3c(cc4c2cccc4)cccc3)ccc1

InChI:

InChI=1/C20H15N3/c1-3-9-18-15(6-1)12-16-7-2-4-10-19(16)20(18)14-22-23-17-8-5-11-21-13-17/h1-14,23H/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.914 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -5.50453	SlogP: 4.834	Reactive groups: 0

Topological Properties
Globularity: 0.000730184	Sterimol/B1: 2.14217	Sterimol/B2: 2.30908	Sterimol/B3: 2.55968
Sterimol/B4: 9.25367	Sterimol/L: 15.9634

Surface and Volume Properties
Accessible surface: 534.308	Positive charged surface: 301.651	Negative charged surface: 210.514	Volume: 297.125
Hydrophobic surface: 480.715	Hydrophilic surface: 53.593

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.