MMsINC Database Search


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MMsINC code: MMs03302489

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1cc(ccc1/C(=N\O)/Cc1ccccc1)C

InChI:

InChI=1/C15H15NO2/c1-11-7-8-13(15(17)9-11)14(16-18)10-12-5-3-2-4-6-12/h2-9,17-18H,10H2,1H3/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.732 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.44635	SlogP: 3.12159	Reactive groups: 0

Topological Properties
Globularity: 0.10572	Sterimol/B1: 2.87323	Sterimol/B2: 3.81039	Sterimol/B3: 3.95658
Sterimol/B4: 6.25363	Sterimol/L: 13.6451

Surface and Volume Properties
Accessible surface: 466.009	Positive charged surface: 289.687	Negative charged surface: 176.321	Volume: 242.875
Hydrophobic surface: 369.609	Hydrophilic surface: 96.4

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