MMsINC Database Search


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MMsINC code: MMs03453903

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1cccnc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7571 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.61266	SlogP: 3.1927	Reactive groups: 0

Topological Properties
Globularity: 0.00975781	Sterimol/B1: 2.3493	Sterimol/B2: 2.44656	Sterimol/B3: 2.82153
Sterimol/B4: 6.51496	Sterimol/L: 16.2499

Surface and Volume Properties
Accessible surface: 489.329	Positive charged surface: 296.631	Negative charged surface: 181.626	Volume: 248.875
Hydrophobic surface: 400.132	Hydrophilic surface: 89.197

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.