MMsINC Database Search


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MMsINC code: MMs02683082

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1ccc(NC(=O)\C(=C\c2ccccc2)\C#N)cc1

InChI:

InChI=1/C16H12N2O2/c17-11-13(10-12-4-2-1-3-5-12)16(20)18-14-6-8-15(19)9-7-14/h1-10,19H,(H,18,20)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4903 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.8857	SlogP: 2.93788	Reactive groups: 0

Topological Properties
Globularity: 0.0255354	Sterimol/B1: 2.64363	Sterimol/B2: 3.04502	Sterimol/B3: 3.85448
Sterimol/B4: 4.33874	Sterimol/L: 17.0363

Surface and Volume Properties
Accessible surface: 503.269	Positive charged surface: 263.629	Negative charged surface: 239.639	Volume: 252.25
Hydrophobic surface: 359.057	Hydrophilic surface: 144.212

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.