MMsINC Database Search


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MMsINC code: MMs00126314

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1311 kcal/mol

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

Topological Properties
Globularity: 0.0182116	Sterimol/B1: 2.56813	Sterimol/B2: 2.60391	Sterimol/B3: 4.25333
Sterimol/B4: 5.75073	Sterimol/L: 14.3159

Surface and Volume Properties
Accessible surface: 464.144	Positive charged surface: 257.798	Negative charged surface: 201.612	Volume: 244.25
Hydrophobic surface: 413.158	Hydrophilic surface: 50.986

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.