MMsINC Database Search


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MMsINC code: MMs01814852

Type: Neutral
Formula: C₁₇H₁₁N

SMILES:

n1cc(cc2c1cccc2)C#Cc1ccccc1

InChI:

InChI=1/C17H11N/c1-2-6-14(7-3-1)10-11-15-12-16-8-4-5-9-17(16)18-13-15/h1-9,12-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0685 kcal/mol

Physical Properties
Molecular Weight: 229.282 g/mol	logS: -4.64312	SlogP: 3.63461	Reactive groups: 0

Topological Properties
Globularity: 2.94302e-07	Sterimol/B1: 2.09958	Sterimol/B2: 2.10061	Sterimol/B3: 3.72262
Sterimol/B4: 4.39533	Sterimol/L: 16.826

Surface and Volume Properties
Accessible surface: 489.843	Positive charged surface: 256.342	Negative charged surface: 227.965	Volume: 243
Hydrophobic surface: 469.012	Hydrophilic surface: 20.831

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.