MMsINC Database Search


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

MMsINC code: MMs03325291

Type: Neutral
Formula: C₂₀H₁₃N₃

SMILES:

[nH]1c2c(nc1/C(=C\c1c3c(ccc1)cccc3)/C#N)cccc2

InChI:

InChI=1/C20H13N3/c21-13-16(20-22-18-10-3-4-11-19(18)23-20)12-15-8-5-7-14-6-1-2-9-17(14)15/h1-12H,(H,22,23)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.513 kcal/mol

Physical Properties
Molecular Weight: 295.345 g/mol	logS: -6.14852	SlogP: 4.78028	Reactive groups: 0

Topological Properties
Globularity: 0.0915299	Sterimol/B1: 2.36712	Sterimol/B2: 3.91619	Sterimol/B3: 4.92495
Sterimol/B4: 7.82728	Sterimol/L: 14.4751

Surface and Volume Properties
Accessible surface: 525.888	Positive charged surface: 275.367	Negative charged surface: 240.505	Volume: 293.125
Hydrophobic surface: 429.954	Hydrophilic surface: 95.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.