MMsINC Database Search


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MMsINC code: MMs01591003

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C16H11NO2/c17-11-13-3-1-12(2-4-13)5-10-16(19)14-6-8-15(18)9-7-14/h1-10,18H/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.772 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -3.95249	SlogP: 3.15998	Reactive groups: 1

Topological Properties
Globularity: 0.00136904	Sterimol/B1: 2.097	Sterimol/B2: 2.24942	Sterimol/B3: 2.96973
Sterimol/B4: 5.4204	Sterimol/L: 16.9202

Surface and Volume Properties
Accessible surface: 490.993	Positive charged surface: 233.652	Negative charged surface: 257.341	Volume: 244.5
Hydrophobic surface: 326.77	Hydrophilic surface: 164.223

Pharmacophoric Properties
Hydrogen bond donors: 1	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.