MMsINC Database Search


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MMsINC code: MMs00123960

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C(Nc1cc2c(nccc2)cc1)c1ccccc1

InChI:

InChI=1/C16H12N2O/c19-16(12-5-2-1-3-6-12)18-14-8-9-15-13(11-14)7-4-10-17-15/h1-11H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2619 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.94341	SlogP: 3.4871	Reactive groups: 0

Topological Properties
Globularity: 0.0154607	Sterimol/B1: 2.47554	Sterimol/B2: 2.80819	Sterimol/B3: 3.71159
Sterimol/B4: 4.64294	Sterimol/L: 16.2398

Surface and Volume Properties
Accessible surface: 475.401	Positive charged surface: 269.038	Negative charged surface: 201.07	Volume: 243.5
Hydrophobic surface: 416.474	Hydrophilic surface: 58.927

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.