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MMsINC code: MMs03034234

Type: Ionized
Formula: C₁₃H₁₀Cl₂N₃O₅-

SMILES:

ClC(Cl)C(=O)NC(Cc1c2cc([N+](=O)[O-])ccc2[nH]c1)C(=O)[O-]

InChI:

InChI=1/C13H11Cl2N3O5/c14-11(15)12(19)17-10(13(20)21)3-6-5-16-9-2-1-7(18(22)23)4-8(6)9/h1-2,4-5,10-11,16H,3H2,(H,17,19)(H,20,21)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4343 kcal/mol

Physical Properties
Molecular Weight: 359.145 g/mol	logS: -4.34019	SlogP: 1.07687	Reactive groups: 0

Topological Properties
Globularity: 0.273472	Sterimol/B1: 3.70329	Sterimol/B2: 4.73072	Sterimol/B3: 5.08126
Sterimol/B4: 5.65799	Sterimol/L: 12.6697

Surface and Volume Properties
Accessible surface: 500.011	Positive charged surface: 177.037	Negative charged surface: 320.234	Volume: 279.125
Hydrophobic surface: 167.127	Hydrophilic surface: 332.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03034233
PUBCHEM-ZINC03651695