MMsINC Database Search


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MMsINC code: MMs02479944

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₄O₆

SMILES:

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

InChI:

InChI=1/C13H12Cl2N4O6/c14-12(15)13(22)18-9(6-25-10(20)5-17-16)11(21)7-1-3-8(4-2-7)19(23)24/h1-5,9,11-12,21H,6H2,(H,18,22)/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9673 kcal/mol

Physical Properties
Molecular Weight: 391.167 g/mol	logS: -4.19218	SlogP: 1.2759	Reactive groups: 0

Topological Properties
Globularity: 0.0959537	Sterimol/B1: 2.35131	Sterimol/B2: 2.7475	Sterimol/B3: 4.53433
Sterimol/B4: 8.03511	Sterimol/L: 17.6685

Surface and Volume Properties
Accessible surface: 582.683	Positive charged surface: 182.979	Negative charged surface: 399.704	Volume: 301.75
Hydrophobic surface: 218.931	Hydrophilic surface: 363.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.