MMsINC Database Search


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MMsINC code: MMs00087323

Type: Neutral
Formula: C₁₅H₁₅Cl₂NO

SMILES:

Clc1c2c(nc(C)c1C\C=C(\Cl)/C)c(OC)ccc2

InChI:

InChI=1/C15H15Cl2NO/c1-9(16)7-8-11-10(2)18-15-12(14(11)17)5-4-6-13(15)19-3/h4-7H,8H2,1-3H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.462 kcal/mol

Physical Properties
Molecular Weight: 296.197 g/mol	logS: -4.45052	SlogP: 4.99919	Reactive groups: 0

Topological Properties
Globularity: 0.050694	Sterimol/B1: 2.15897	Sterimol/B2: 2.51261	Sterimol/B3: 4.94904
Sterimol/B4: 7.68862	Sterimol/L: 14.2202

Surface and Volume Properties
Accessible surface: 501.173	Positive charged surface: 276.198	Negative charged surface: 219.383	Volume: 271.375
Hydrophobic surface: 469.99	Hydrophilic surface: 31.183

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.