MMsINC Database Search


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MMsINC code: MMs00114637

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC

InChI:

InChI=1/C12H11ClN2O2/c1-7-10(12(16)14-2)11(15-17-7)8-5-3-4-6-9(8)13/h3-6H,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0663 kcal/mol

Physical Properties
Molecular Weight: 250.685 g/mol	logS: -3.62022	SlogP: 2.66302	Reactive groups: 0

Topological Properties
Globularity: 0.134752	Sterimol/B1: 3.05694	Sterimol/B2: 3.0585	Sterimol/B3: 4.24714
Sterimol/B4: 6.49394	Sterimol/L: 12.0627

Surface and Volume Properties
Accessible surface: 453.648	Positive charged surface: 240.797	Negative charged surface: 212.852	Volume: 223.75
Hydrophobic surface: 394.481	Hydrophilic surface: 59.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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.