MMsINC Database Search


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MMsINC code: MMs00605926

Type: Neutral
Formula: C₈H₉ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(OCC)=O

InChI:

InChI=1/C8H9ClN2O2/c1-2-13-8(12)11-7-4-3-6(9)5-10-7/h3-5H,2H2,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6368 kcal/mol

Physical Properties
Molecular Weight: 200.625 g/mol	logS: -1.77841	SlogP: 2.3034	Reactive groups: 0

Topological Properties
Globularity: 0.0133338	Sterimol/B1: 2.3804	Sterimol/B2: 2.43542	Sterimol/B3: 3.64467
Sterimol/B4: 4.15629	Sterimol/L: 14.499

Surface and Volume Properties
Accessible surface: 401.165	Positive charged surface: 241.941	Negative charged surface: 159.224	Volume: 177.25
Hydrophobic surface: 297.865	Hydrophilic surface: 103.3

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.