MMsINC Database Search


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MMsINC code: MMs00067997

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1c(cccc1O)\C=N\C(C)c1ccccc1

InChI:

InChI=1/C15H15NO2/c1-11(12-6-3-2-4-7-12)16-10-13-8-5-9-14(17)15(13)18/h2-11,17-18H,1H3/b16-10+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9812 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.85697	SlogP: 3.3734	Reactive groups: 0

Topological Properties
Globularity: 0.132903	Sterimol/B1: 2.01523	Sterimol/B2: 2.31106	Sterimol/B3: 5.46018
Sterimol/B4: 5.94117	Sterimol/L: 13.9152

Surface and Volume Properties
Accessible surface: 482.923	Positive charged surface: 294.789	Negative charged surface: 188.134	Volume: 243.75
Hydrophobic surface: 374.533	Hydrophilic surface: 108.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.