MMsINC Database Search


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MMsINC code: MMs02747749

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

Oc1ccccc1-c1ccccc1N

InChI:

InChI=1/C12H11NO/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6421 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -3.17019	SlogP: 2.6414	Reactive groups: 0

Topological Properties
Globularity: 0.149256	Sterimol/B1: 2.33851	Sterimol/B2: 3.14308	Sterimol/B3: 3.53081
Sterimol/B4: 5.37026	Sterimol/L: 12.1541

Surface and Volume Properties
Accessible surface: 385.984	Positive charged surface: 230.082	Negative charged surface: 154.518	Volume: 189.125
Hydrophobic surface: 303.275	Hydrophilic surface: 82.709

Pharmacophoric Properties
Hydrogen bond donors: 2	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.