MMsINC Database Search


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MMsINC code: MMs02110743

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO

SMILES:

Clc1cc(NCc2ccccc2O)cc(Cl)c1

InChI:

InChI=1/C13H11Cl2NO/c14-10-5-11(15)7-12(6-10)16-8-9-3-1-2-4-13(9)17/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3283 kcal/mol

Physical Properties
Molecular Weight: 268.143 g/mol	logS: -4.05587	SlogP: 4.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0950109	Sterimol/B1: 2.36269	Sterimol/B2: 3.67288	Sterimol/B3: 4.80088
Sterimol/B4: 5.04493	Sterimol/L: 14.1944

Surface and Volume Properties
Accessible surface: 481.347	Positive charged surface: 205.202	Negative charged surface: 276.145	Volume: 239.125
Hydrophobic surface: 425.521	Hydrophilic surface: 55.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.