MMsINC Database Search


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MMsINC code: MMs00011642

Type: Neutral
Formula: C₁₃H₉N

SMILES:

N#Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6172 kcal/mol

Physical Properties
Molecular Weight: 179.222 g/mol	logS: -4.16219	SlogP: 3.22528	Reactive groups: 0

Topological Properties
Globularity: 6.05873e-07	Sterimol/B1: 2.09904	Sterimol/B2: 2.10046	Sterimol/B3: 3.63022
Sterimol/B4: 3.63093	Sterimol/L: 14.1021

Surface and Volume Properties
Accessible surface: 393.908	Positive charged surface: 176.285	Negative charged surface: 206.552	Volume: 191
Hydrophobic surface: 315.272	Hydrophilic surface: 78.636

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.