MMsINC Database Search


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MMsINC code: MMs02157856

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

OCc1ccc(cc1)-c1cccnc1

InChI:

InChI=1/C12H11NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-8,14H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0023 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.32414	SlogP: 2.5073	Reactive groups: 0

Topological Properties
Globularity: 0.0155346	Sterimol/B1: 2.32968	Sterimol/B2: 2.70925	Sterimol/B3: 2.81796
Sterimol/B4: 4.69551	Sterimol/L: 13.8254

Surface and Volume Properties
Accessible surface: 395.087	Positive charged surface: 246.877	Negative charged surface: 137.139	Volume: 189.25
Hydrophobic surface: 315.992	Hydrophilic surface: 79.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.