MMsINC Database Search


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

MMsINC code: MMs03217806

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

n1cc(ccc1)/C(=N/CCc1ccccc1)/NC#N

InChI:

InChI=1/C15H14N4/c16-12-19-15(14-7-4-9-17-11-14)18-10-8-13-5-2-1-3-6-13/h1-7,9,11H,8,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3247 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -2.63034	SlogP: 2.14155	Reactive groups: 0

Topological Properties
Globularity: 0.0300565	Sterimol/B1: 3.20099	Sterimol/B2: 3.28296	Sterimol/B3: 4.15432
Sterimol/B4: 4.66555	Sterimol/L: 16.2695

Surface and Volume Properties
Accessible surface: 497.738	Positive charged surface: 315.725	Negative charged surface: 182.013	Volume: 255
Hydrophobic surface: 391.217	Hydrophilic surface: 106.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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.