MMsINC Database Search


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MMsINC code: MMs00632706

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(OCC)cc1

InChI:

InChI=1/C16H12N2O2/c1-2-19-14-5-7-15(8-6-14)20-16-4-3-12(10-17)13(9-16)11-18/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1234 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.24704	SlogP: 3.62097	Reactive groups: 0

Topological Properties
Globularity: 0.074345	Sterimol/B1: 3.01201	Sterimol/B2: 3.52236	Sterimol/B3: 4.72663
Sterimol/B4: 5.1154	Sterimol/L: 17.164

Surface and Volume Properties
Accessible surface: 520.383	Positive charged surface: 289.326	Negative charged surface: 231.057	Volume: 256.75
Hydrophobic surface: 344.113	Hydrophilic surface: 176.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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.