MMsINC Database Search


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MMsINC code: MMs01974543

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

O=C1Nc2c3c1cccc3c(NC(=O)c1ccccc1)cc2

InChI:

InChI=1/C18H12N2O2/c21-17(11-5-2-1-3-6-11)19-14-9-10-15-16-12(14)7-4-8-13(16)18(22)20-15/h1-10H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.114 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -5.55724	SlogP: 3.6578	Reactive groups: 0

Topological Properties
Globularity: 0.0101616	Sterimol/B1: 2.4672	Sterimol/B2: 2.67174	Sterimol/B3: 4.61478
Sterimol/B4: 5.36143	Sterimol/L: 16.4156

Surface and Volume Properties
Accessible surface: 499.514	Positive charged surface: 260.744	Negative charged surface: 229.324	Volume: 266.625
Hydrophobic surface: 385.611	Hydrophilic surface: 113.903

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.