MMsINC Database Search


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MMsINC code: MMs00500972

Type: Tautomer
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccccc1\C=N/c1cc(ccc1C)C

InChI:

InChI=1/C15H15NO/c1-11-7-8-12(2)14(9-11)16-10-13-5-3-4-6-15(13)17/h3-10,17H,1-2H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.566 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.58206	SlogP: 3.75964	Reactive groups: 0

Topological Properties
Globularity: 0.251762	Sterimol/B1: 2.93705	Sterimol/B2: 3.74116	Sterimol/B3: 4.9934
Sterimol/B4: 5.43146	Sterimol/L: 12.1744

Surface and Volume Properties
Accessible surface: 433.554	Positive charged surface: 277.275	Negative charged surface: 156.279	Volume: 233.75
Hydrophobic surface: 360.587	Hydrophilic surface: 72.967

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

search links for this molecule:

Parent related molecule:

MMs00500971
CHEMBLOCK-ZINC00129623