MMsINC Database Search


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MMsINC code: MMs03317430

Type: Neutral
Formula: C₁₆H₁₀N₂O

SMILES:

Oc1c2c(nc(-c3ccccc3)c1C#N)cccc2

InChI:

InChI=1/C16H10N2O/c17-10-13-15(11-6-2-1-3-7-11)18-14-9-5-4-8-12(14)16(13)19/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6231 kcal/mol

Physical Properties
Molecular Weight: 246.269 g/mol	logS: -4.35758	SlogP: 3.47908	Reactive groups: 0

Topological Properties
Globularity: 0.0206782	Sterimol/B1: 2.5883	Sterimol/B2: 2.67216	Sterimol/B3: 3.6997
Sterimol/B4: 5.90261	Sterimol/L: 14.2084

Surface and Volume Properties
Accessible surface: 455.271	Positive charged surface: 233.409	Negative charged surface: 212.87	Volume: 237.875
Hydrophobic surface: 342.327	Hydrophilic surface: 112.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.