MMsINC Database Search


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MMsINC code: MMs00608100

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1ccccc1C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H12N2O2/c19-14-9-2-1-7-12(14)16(20)18-13-8-3-5-11-6-4-10-17-15(11)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)=96.1396 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.58146	SlogP: 3.1927	Reactive groups: 0

Topological Properties
Globularity: 0.0198493	Sterimol/B1: 2.097	Sterimol/B2: 3.1553	Sterimol/B3: 3.4562
Sterimol/B4: 6.72523	Sterimol/L: 14.7658

Surface and Volume Properties
Accessible surface: 480.916	Positive charged surface: 285.874	Negative charged surface: 189.463	Volume: 250
Hydrophobic surface: 395.975	Hydrophilic surface: 84.941

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.