MMsINC Database Search


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MMsINC code: MMs00793974

Type: Neutral
Formula: C₁₅H₁₁ClINO₂

SMILES:

Ic1ccccc1COc1c(OC)cc(cc1Cl)C#N

InChI:

InChI=1/C15H11ClINO2/c1-19-14-7-10(8-18)6-12(16)15(14)20-9-11-4-2-3-5-13(11)17/h2-7H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3599 kcal/mol

Physical Properties
Molecular Weight: 399.615 g/mol	logS: -5.33028	SlogP: 4.67028	Reactive groups: 0

Topological Properties
Globularity: 0.0972112	Sterimol/B1: 2.42155	Sterimol/B2: 3.94788	Sterimol/B3: 5.61164
Sterimol/B4: 8.15705	Sterimol/L: 15.9682

Surface and Volume Properties
Accessible surface: 548.444	Positive charged surface: 252.429	Negative charged surface: 296.015	Volume: 285.875
Hydrophobic surface: 462.705	Hydrophilic surface: 85.739

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.