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MMsINC code: MMs00546964

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₅

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(cc(cc1[N+](=O)[O-])C)C

InChI:

InChI=1/C15H12ClN3O5/c1-8-5-9(2)14(13(6-8)19(23)24)17-15(20)11-7-10(18(21)22)3-4-12(11)16/h3-7H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.824 kcal/mol

Physical Properties
Molecular Weight: 349.73 g/mol	logS: -6.30401	SlogP: 4.02554	Reactive groups: 0

Topological Properties
Globularity: 0.0585924	Sterimol/B1: 3.54627	Sterimol/B2: 3.67722	Sterimol/B3: 4.98558
Sterimol/B4: 5.2515	Sterimol/L: 15.5179

Surface and Volume Properties
Accessible surface: 537.49	Positive charged surface: 211.266	Negative charged surface: 326.224	Volume: 283
Hydrophobic surface: 372.572	Hydrophilic surface: 164.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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.