MMsINC Database Search


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MMsINC code: MMs02815215

Type: Neutral
Formula: C₁₂H₈N₂

SMILES:

n1ccc(cc1)C#Cc1ccncc1

InChI:

InChI=1/C12H8N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6297 kcal/mol

Physical Properties
Molecular Weight: 180.21 g/mol	logS: -1.5383	SlogP: 1.87641	Reactive groups: 0

Topological Properties
Globularity: 4.75137e-07	Sterimol/B1: 2.09753	Sterimol/B2: 2.10327	Sterimol/B3: 2.43349
Sterimol/B4: 4.83855	Sterimol/L: 13.2492

Surface and Volume Properties
Accessible surface: 405.985	Positive charged surface: 277.025	Negative charged surface: 128.96	Volume: 185.75
Hydrophobic surface: 374.891	Hydrophilic surface: 31.094

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.