MMsINC Database Search


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MMsINC code: MMs00458183

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O(C)c1c2NC(=O)c3c([nH]c4c3cccc4)-c2ccc1

InChI:

InChI=1/C16H12N2O2/c1-20-12-8-4-6-10-14(12)18-16(19)13-9-5-2-3-7-11(9)17-15(10)13/h2-8,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.707 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.44483	SlogP: 3.4092	Reactive groups: 0

Topological Properties
Globularity: 0.00378992	Sterimol/B1: 2.3719	Sterimol/B2: 2.37847	Sterimol/B3: 3.64918
Sterimol/B4: 5.7129	Sterimol/L: 15.011

Surface and Volume Properties
Accessible surface: 469.772	Positive charged surface: 286.507	Negative charged surface: 177.289	Volume: 248.375
Hydrophobic surface: 377.185	Hydrophilic surface: 92.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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.