MMsINC Database Search


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MMsINC code: MMs01487667

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C(N1CCc2c1cccc2)c1cc(ccc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.686 kcal/mol

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

Topological Properties
Globularity: 0.010304	Sterimol/B1: 2.36102	Sterimol/B2: 2.52352	Sterimol/B3: 3.58222
Sterimol/B4: 4.7919	Sterimol/L: 15.3834

Surface and Volume Properties
Accessible surface: 467.005	Positive charged surface: 257.492	Negative charged surface: 209.513	Volume: 242.25
Hydrophobic surface: 358.743	Hydrophilic surface: 108.262

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.