MMsINC Database Search


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

MMsINC code: MMs02672215

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

n1ccccc1-c1nn(c(c1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.639 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -5.03981	SlogP: 4.6013	Reactive groups: 0

Topological Properties
Globularity: 0.0318629	Sterimol/B1: 2.4928	Sterimol/B2: 3.06871	Sterimol/B3: 3.4772
Sterimol/B4: 9.00819	Sterimol/L: 14.8525

Surface and Volume Properties
Accessible surface: 544.416	Positive charged surface: 309.623	Negative charged surface: 234.793	Volume: 299.5
Hydrophobic surface: 510.066	Hydrophilic surface: 34.35

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.