MMsINC Database Search


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MMsINC code: MMs02146229

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C(Nc1ccccc1)c1cc2c(nccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1189 kcal/mol

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

Topological Properties
Globularity: 0.0108837	Sterimol/B1: 2.49996	Sterimol/B2: 2.74203	Sterimol/B3: 3.48012
Sterimol/B4: 4.80743	Sterimol/L: 16.347

Surface and Volume Properties
Accessible surface: 474.702	Positive charged surface: 268.606	Negative charged surface: 201.63	Volume: 244.375
Hydrophobic surface: 413.526	Hydrophilic surface: 61.176

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.