MMsINC Database Search


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

MMsINC code: MMs03315500

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1c2c(ccc1-c1cc(N)ccc1)cccc2

InChI:

InChI=1/C15H12N2/c16-13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)17-15/h1-10H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7611 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -4.08948	SlogP: 3.484	Reactive groups: 0

Topological Properties
Globularity: 0.000449755	Sterimol/B1: 2.17335	Sterimol/B2: 2.17586	Sterimol/B3: 3.83541
Sterimol/B4: 4.77069	Sterimol/L: 14.2032

Surface and Volume Properties
Accessible surface: 442.681	Positive charged surface: 243.15	Negative charged surface: 188.983	Volume: 225.5
Hydrophobic surface: 362.505	Hydrophilic surface: 80.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.