MMsINC Database Search


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MMsINC code: MMs02659903

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

OC(c1ccccc1)c1cccnc1

InChI:

InChI=1/C12H11NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9,12,14H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9619 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -1.66566	SlogP: 2.2588	Reactive groups: 0

Topological Properties
Globularity: 0.181621	Sterimol/B1: 2.33921	Sterimol/B2: 3.55203	Sterimol/B3: 3.89353
Sterimol/B4: 4.8647	Sterimol/L: 11.6465

Surface and Volume Properties
Accessible surface: 382.422	Positive charged surface: 224.418	Negative charged surface: 158.004	Volume: 188.875
Hydrophobic surface: 328.01	Hydrophilic surface: 54.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.