MMsINC Database Search


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MMsINC code: MMs01363696

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C(N1CCc2c1cccc2)c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.269 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.78368	SlogP: 2.76115	Reactive groups: 0

Topological Properties
Globularity: 0.00986338	Sterimol/B1: 2.3286	Sterimol/B2: 2.54497	Sterimol/B3: 3.77475
Sterimol/B4: 4.51974	Sterimol/L: 16.1964

Surface and Volume Properties
Accessible surface: 469.211	Positive charged surface: 257.821	Negative charged surface: 211.39	Volume: 243.5
Hydrophobic surface: 360.473	Hydrophilic surface: 108.738

Pharmacophoric Properties
Hydrogen bond donors: 0	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.