MMsINC Database Search


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MMsINC code: MMs00571715

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1c2c(ccc1C(=O)Nc1ncccc1)cccc2

InChI:

InChI=1/C16H12N2O2/c19-15-12-6-2-1-5-11(12)8-9-13(15)16(20)18-14-7-3-4-10-17-14/h1-10,19H,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.807 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.92392	SlogP: 3.1927	Reactive groups: 0

Topological Properties
Globularity: 0.00188889	Sterimol/B1: 2.13017	Sterimol/B2: 2.26165	Sterimol/B3: 4.04995
Sterimol/B4: 4.31431	Sterimol/L: 16.3576

Surface and Volume Properties
Accessible surface: 485.993	Positive charged surface: 279.455	Negative charged surface: 195.467	Volume: 251.125
Hydrophobic surface: 401.125	Hydrophilic surface: 84.868

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.