MMsINC Database Search


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MMsINC code: MMs00738833

Type: Neutral
Formula: C₉H₉ClN₂O₂

SMILES:

Clc1cc(C)c(NC(=O)C(=O)N)cc1

InChI:

InChI=1/C9H9ClN2O2/c1-5-4-6(10)2-3-7(5)12-9(14)8(11)13/h2-4H,1H3,(H2,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8898 kcal/mol

Physical Properties
Molecular Weight: 212.636 g/mol	logS: -2.76029	SlogP: 1.07222	Reactive groups: 0

Topological Properties
Globularity: 0.0206384	Sterimol/B1: 1.969	Sterimol/B2: 2.18196	Sterimol/B3: 2.48168
Sterimol/B4: 6.79067	Sterimol/L: 13.1818

Surface and Volume Properties
Accessible surface: 395.373	Positive charged surface: 197.667	Negative charged surface: 197.706	Volume: 184.375
Hydrophobic surface: 246.296	Hydrophilic surface: 149.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.