MMsINC Database Search


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MMsINC code: MMs01712668

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₂

SMILES:

Clc1cc(C)c(NC(=O)c2noc(c2)C)cc1

InChI:

InChI=1/C12H11ClN2O2/c1-7-5-9(13)3-4-10(7)14-12(16)11-6-8(2)17-15-11/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)=65.3719 kcal/mol

Physical Properties
Molecular Weight: 250.685 g/mol	logS: -3.36229	SlogP: 3.19714	Reactive groups: 0

Topological Properties
Globularity: 0.0147514	Sterimol/B1: 1.969	Sterimol/B2: 2.34185	Sterimol/B3: 2.60037
Sterimol/B4: 6.74184	Sterimol/L: 15.6742

Surface and Volume Properties
Accessible surface: 463.609	Positive charged surface: 214.123	Negative charged surface: 249.486	Volume: 222.75
Hydrophobic surface: 397.746	Hydrophilic surface: 65.863

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.