MMsINC Database Search


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MMsINC code: MMs02138351

Type: Neutral
Formula: C₁₄H₈N₂

SMILES:

N#Cc1ccccc1-c1ccccc1C#N

InChI:

InChI=1/C14H8N2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0708 kcal/mol

Physical Properties
Molecular Weight: 204.232 g/mol	logS: -4.51312	SlogP: 3.09697	Reactive groups: 0

Topological Properties
Globularity: 0.137134	Sterimol/B1: 3.29091	Sterimol/B2: 3.76936	Sterimol/B3: 3.81249
Sterimol/B4: 4.86241	Sterimol/L: 12.1673

Surface and Volume Properties
Accessible surface: 411.859	Positive charged surface: 193.848	Negative charged surface: 216.626	Volume: 208.25
Hydrophobic surface: 297.223	Hydrophilic surface: 114.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.