MMsINC Database Search


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MMsINC code: MMs03451738

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccccc1C(=O)\C=C\c1cc(N)ccc1

InChI:

InChI=1/C15H13NO2/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,17H,16H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.089 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.32244	SlogP: 2.8705	Reactive groups: 1

Topological Properties
Globularity: 0.00136457	Sterimol/B1: 2.15761	Sterimol/B2: 2.18423	Sterimol/B3: 2.65789
Sterimol/B4: 5.91136	Sterimol/L: 15.5878

Surface and Volume Properties
Accessible surface: 473.407	Positive charged surface: 257.817	Negative charged surface: 215.59	Volume: 236.625
Hydrophobic surface: 341.662	Hydrophilic surface: 131.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.