MMsINC Database Search


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MMsINC code: MMs02309623

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O(CCOc1cc(OC#N)ccc1)c1cc(OC#N)ccc1

InChI:

InChI=1/C16H12N2O4/c17-11-21-15-5-1-3-13(9-15)19-7-8-20-14-4-2-6-16(10-14)22-12-18/h1-6,9-10H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5264 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -4.06434	SlogP: 2.86417	Reactive groups: 0

Topological Properties
Globularity: 0.0317601	Sterimol/B1: 2.097	Sterimol/B2: 2.90804	Sterimol/B3: 3.79486
Sterimol/B4: 5.16987	Sterimol/L: 19.5758

Surface and Volume Properties
Accessible surface: 554.293	Positive charged surface: 305.701	Negative charged surface: 248.592	Volume: 275.375
Hydrophobic surface: 374.46	Hydrophilic surface: 179.833

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.