MMsINC Database Search


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MMsINC code: MMs01263070

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

o1c2c(cc(NC(=O)c3cccnc3)cc2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3888 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -5.38874	SlogP: 4.2333	Reactive groups: 0

Topological Properties
Globularity: 0.0119842	Sterimol/B1: 2.36728	Sterimol/B2: 2.54517	Sterimol/B3: 2.96177
Sterimol/B4: 7.62787	Sterimol/L: 17.0054

Surface and Volume Properties
Accessible surface: 513.533	Positive charged surface: 302.739	Negative charged surface: 200.325	Volume: 272.125
Hydrophobic surface: 447.511	Hydrophilic surface: 66.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.