MMsINC Database Search


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MMsINC code: MMs00009323

Type: Neutral
Formula: C₁₁H₉N

SMILES:

n1ccccc1-c1ccccc1

InChI:

InChI=1/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6425 kcal/mol

Physical Properties
Molecular Weight: 155.2 g/mol	logS: -2.52192	SlogP: 2.7486	Reactive groups: 0

Topological Properties
Globularity: 2.96008e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09887	Sterimol/B3: 3.61518
Sterimol/B4: 3.76065	Sterimol/L: 12.1008

Surface and Volume Properties
Accessible surface: 357.597	Positive charged surface: 198.895	Negative charged surface: 153.167	Volume: 167.375
Hydrophobic surface: 343.714	Hydrophilic surface: 13.883

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.