MMsINC Database Search


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MMsINC code: MMs02464583

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

o1c2cc(-n3cccc3)c(N)cc2c2c1cccc2

InChI:

InChI=1/C16H12N2O/c17-13-9-12-11-5-1-2-6-15(11)19-16(12)10-14(13)18-7-3-4-8-18/h1-10H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0027 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.55886	SlogP: 3.9589	Reactive groups: 0

Topological Properties
Globularity: 0.0208648	Sterimol/B1: 2.82317	Sterimol/B2: 3.05739	Sterimol/B3: 3.77346
Sterimol/B4: 4.7947	Sterimol/L: 15.2575

Surface and Volume Properties
Accessible surface: 465.886	Positive charged surface: 249.026	Negative charged surface: 206.004	Volume: 240.75
Hydrophobic surface: 380.3	Hydrophilic surface: 85.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.