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MMsINC code: MMs03111590

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16ClN3O3/c19-13-6-7-16(21-10-13)22-17(23)11-25-18(24)8-5-12-9-20-15-4-2-1-3-14(12)15/h1-4,6-7,9-10,20H,5,8,11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7087 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -3.78374	SlogP: 3.33077	Reactive groups: 1

Topological Properties
Globularity: 0.043705	Sterimol/B1: 2.27987	Sterimol/B2: 2.4178	Sterimol/B3: 4.96663
Sterimol/B4: 6.09503	Sterimol/L: 20.3525

Surface and Volume Properties
Accessible surface: 633.688	Positive charged surface: 357.995	Negative charged surface: 270.973	Volume: 323.25
Hydrophobic surface: 480.203	Hydrophilic surface: 153.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.