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MMsINC code: MMs03102145

Type: Neutral
Formula: C₁₃H₁₅Cl₂N₃O₆

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)COC(=O)CN

InChI:

InChI=1/C13H15Cl2N3O6/c14-12(15)13(21)17-9(6-24-10(19)5-16)11(20)7-1-3-8(4-2-7)18(22)23/h1-4,9,11-12,20H,5-6,16H2,(H,17,21)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.703 kcal/mol

Physical Properties
Molecular Weight: 380.184 g/mol	logS: -3.62952	SlogP: 0.934	Reactive groups: 1

Topological Properties
Globularity: 0.0906719	Sterimol/B1: 2.41065	Sterimol/B2: 2.78686	Sterimol/B3: 4.62139
Sterimol/B4: 7.86892	Sterimol/L: 16.8536

Surface and Volume Properties
Accessible surface: 578.106	Positive charged surface: 258.415	Negative charged surface: 319.691	Volume: 302.875
Hydrophobic surface: 222.263	Hydrophilic surface: 355.843

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03102146
PUBCHEM-ZINC04215295