MMsINC Database Search


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MMsINC code: MMs02769146

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O(C(=O)c1n2c(-c3c(C=C2)cccc3)c(c1)C#N)CC

InChI:

InChI=1/C16H12N2O2/c1-2-20-16(19)14-9-12(10-17)15-13-6-4-3-5-11(13)7-8-18(14)15/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5437 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.72505	SlogP: 3.14478	Reactive groups: 0

Topological Properties
Globularity: 0.00853839	Sterimol/B1: 2.37698	Sterimol/B2: 2.37852	Sterimol/B3: 3.36121
Sterimol/B4: 7.38114	Sterimol/L: 14.6451

Surface and Volume Properties
Accessible surface: 491.685	Positive charged surface: 262.995	Negative charged surface: 228.689	Volume: 254.25
Hydrophobic surface: 347.327	Hydrophilic surface: 144.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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.