MMsINC Database Search


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MMsINC code: MMs02617612

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O(c1cccc(C#N)c1C#N)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H12N2O/c1-11-6-7-14(8-12(11)2)19-16-5-3-4-13(9-17)15(16)10-18/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8243 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.81729	SlogP: 3.83911	Reactive groups: 0

Topological Properties
Globularity: 0.100976	Sterimol/B1: 2.82434	Sterimol/B2: 4.03595	Sterimol/B3: 4.36025
Sterimol/B4: 4.42388	Sterimol/L: 15.1057

Surface and Volume Properties
Accessible surface: 479.457	Positive charged surface: 253.076	Negative charged surface: 226.381	Volume: 249.125
Hydrophobic surface: 340.292	Hydrophilic surface: 139.165

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.