MMsINC Database Search


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MMsINC code: MMs00612354

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C(N)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1879 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.62072	SlogP: 3.0007	Reactive groups: 0

Topological Properties
Globularity: 0.000197289	Sterimol/B1: 2.11535	Sterimol/B2: 2.11739	Sterimol/B3: 4.43218
Sterimol/B4: 6.29789	Sterimol/L: 14.1942

Surface and Volume Properties
Accessible surface: 467.26	Positive charged surface: 242.27	Negative charged surface: 213.919	Volume: 242.375
Hydrophobic surface: 351.351	Hydrophilic surface: 115.909

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.