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MMsINC code: MMs00513641

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2112 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -5.48819	SlogP: 4.01039	Reactive groups: 0

Topological Properties
Globularity: 0.0896154	Sterimol/B1: 2.08876	Sterimol/B2: 4.93126	Sterimol/B3: 5.51952
Sterimol/B4: 8.30285	Sterimol/L: 17.0067

Surface and Volume Properties
Accessible surface: 593.903	Positive charged surface: 280.804	Negative charged surface: 308.105	Volume: 319.375
Hydrophobic surface: 450.676	Hydrophilic surface: 143.227

Pharmacophoric Properties
Hydrogen bond donors: 2	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.