MMsINC Database Search


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MMsINC code: MMs02902395

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

n1cccc(-c2ccccc2)c1C

InChI:

InChI=1/C12H11N/c1-10-12(8-5-9-13-10)11-6-3-2-4-7-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2744 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -2.86651	SlogP: 3.05702	Reactive groups: 0

Topological Properties
Globularity: 0.0841006	Sterimol/B1: 2.07273	Sterimol/B2: 2.1909	Sterimol/B3: 3.47421
Sterimol/B4: 5.95837	Sterimol/L: 12.1021

Surface and Volume Properties
Accessible surface: 375.64	Positive charged surface: 229.375	Negative charged surface: 141.417	Volume: 182.25
Hydrophobic surface: 363.312	Hydrophilic surface: 12.328

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.