MMsINC Database Search


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MMsINC code: MMs02902496

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

n1c(cccc1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.33 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -2.83531	SlogP: 3.05702	Reactive groups: 0

Topological Properties
Globularity: 0.00807244	Sterimol/B1: 2.09991	Sterimol/B2: 2.49455	Sterimol/B3: 2.51219
Sterimol/B4: 6.02366	Sterimol/L: 12.243

Surface and Volume Properties
Accessible surface: 384.473	Positive charged surface: 211.76	Negative charged surface: 167.677	Volume: 181.875
Hydrophobic surface: 373.755	Hydrophilic surface: 10.718

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.