MMsINC Database Search


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

MMsINC code: MMs02145970

Type: Neutral
Formula: C₁₇H₁₂N₂

SMILES:

[nH]1nccc1-c1ccc(cc1)C#Cc1ccccc1

InChI:

InChI=1/C17H12N2/c1-2-4-14(5-3-1)6-7-15-8-10-16(11-9-15)17-12-13-18-19-17/h1-5,8-13H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1381 kcal/mol

Physical Properties
Molecular Weight: 244.297 g/mol	logS: -4.8858	SlogP: 3.47651	Reactive groups: 0

Topological Properties
Globularity: 5.0048e-07	Sterimol/B1: 2.09927	Sterimol/B2: 2.10307	Sterimol/B3: 3.61561
Sterimol/B4: 3.79186	Sterimol/L: 18.1341

Surface and Volume Properties
Accessible surface: 513.475	Positive charged surface: 268.292	Negative charged surface: 245.183	Volume: 258.625
Hydrophobic surface: 451.883	Hydrophilic surface: 61.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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.