MMsINC Database Search


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MMsINC code: MMs01612310

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O(Cc1ccc(cc1)C#N)c1ccc(cc1OC)C#N

InChI:

InChI=1/C16H12N2O2/c1-19-16-8-14(10-18)6-7-15(16)20-11-13-4-2-12(9-17)3-5-13/h2-8H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9137 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.9554	SlogP: 3.28397	Reactive groups: 0

Topological Properties
Globularity: 0.0632556	Sterimol/B1: 2.47056	Sterimol/B2: 3.62711	Sterimol/B3: 3.63238
Sterimol/B4: 7.47217	Sterimol/L: 17.7733

Surface and Volume Properties
Accessible surface: 524.9	Positive charged surface: 306.339	Negative charged surface: 218.561	Volume: 261
Hydrophobic surface: 349.024	Hydrophilic surface: 175.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.