MMsINC Database Search


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MMsINC code: MMs03951808

Type: Neutral
Formula: C₉H₁₁ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9896 kcal/mol

Physical Properties
Molecular Weight: 198.653 g/mol	logS: -1.78528	SlogP: 2.3295	Reactive groups: 0

Topological Properties
Globularity: 0.0438994	Sterimol/B1: 2.65261	Sterimol/B2: 2.80658	Sterimol/B3: 3.36535
Sterimol/B4: 4.86808	Sterimol/L: 13.4508

Surface and Volume Properties
Accessible surface: 399.443	Positive charged surface: 232.639	Negative charged surface: 166.805	Volume: 182.5
Hydrophobic surface: 310.044	Hydrophilic surface: 89.399

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.