MMsINC Database Search


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

MMsINC code: MMs02672189

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

n1n(c(cc1-c1ccccc1)-c1ccncc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.182 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -5.07101	SlogP: 4.6013	Reactive groups: 0

Topological Properties
Globularity: 0.0311965	Sterimol/B1: 2.86386	Sterimol/B2: 3.09403	Sterimol/B3: 5.30634
Sterimol/B4: 6.74097	Sterimol/L: 14.8399

Surface and Volume Properties
Accessible surface: 542.355	Positive charged surface: 314.714	Negative charged surface: 227.641	Volume: 300.375
Hydrophobic surface: 506.263	Hydrophilic surface: 36.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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.