MMsINC Database Search


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MMsINC code: MMs02672856

Type: Neutral
Formula: C₉H₁₁ClN₂O

SMILES:

Clc1cc(NC(=O)N(C)C)ccc1

InChI:

InChI=1/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.444 kcal/mol

Physical Properties
Molecular Weight: 198.653 g/mol	logS: -2.05649	SlogP: 2.4335	Reactive groups: 0

Topological Properties
Globularity: 0.0359897	Sterimol/B1: 2.36365	Sterimol/B2: 2.81858	Sterimol/B3: 2.98519
Sterimol/B4: 5.21859	Sterimol/L: 12.3871

Surface and Volume Properties
Accessible surface: 399.143	Positive charged surface: 250.561	Negative charged surface: 148.583	Volume: 184.75
Hydrophobic surface: 361.846	Hydrophilic surface: 37.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.