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MMsINC code: MMs00333742

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₃

SMILES:

Clc1cc(C(=O)Nc2ncccc2)c(OC)cc1NC(=O)C

InChI:

InChI=1/C15H14ClN3O3/c1-9(20)18-12-8-13(22-2)10(7-11(12)16)15(21)19-14-5-3-4-6-17-14/h3-8H,1-2H3,(H,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1344 kcal/mol

Physical Properties
Molecular Weight: 319.748 g/mol	logS: -3.40211	SlogP: 2.9543	Reactive groups: 0

Topological Properties
Globularity: 0.0081134	Sterimol/B1: 2.39933	Sterimol/B2: 2.73485	Sterimol/B3: 4.90337
Sterimol/B4: 6.25422	Sterimol/L: 17.3027

Surface and Volume Properties
Accessible surface: 550.945	Positive charged surface: 342.56	Negative charged surface: 208.385	Volume: 282.125
Hydrophobic surface: 457.173	Hydrophilic surface: 93.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.