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MMsINC code: MMs03034233

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O₅

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)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8255 kcal/mol

Physical Properties
Molecular Weight: 360.153 g/mol	logS: -4.07974	SlogP: 2.41157	Reactive groups: 0

Topological Properties
Globularity: 0.19762	Sterimol/B1: 3.88004	Sterimol/B2: 4.84359	Sterimol/B3: 5.05464
Sterimol/B4: 5.99937	Sterimol/L: 12.7717

Surface and Volume Properties
Accessible surface: 519.201	Positive charged surface: 196.598	Negative charged surface: 319.836	Volume: 279.75
Hydrophobic surface: 173.052	Hydrophilic surface: 346.149

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03034234
PUBCHEM-ZINC03651695