MMsINC Database Search


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MMsINC code: MMs02841730

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₆

SMILES:

Clc1cc([N+](=O)[O-])cc(Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1O

InChI:

InChI=1/C13H8Cl2N2O6/c14-8-2-6(13(19)11(4-8)17(22)23)1-7-3-9(16(20)21)5-10(15)12(7)18/h2-5,18-19H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.332 kcal/mol

Physical Properties
Molecular Weight: 359.121 g/mol	logS: -5.51295	SlogP: 3.81177	Reactive groups: 0

Topological Properties
Globularity: 0.140624	Sterimol/B1: 3.29198	Sterimol/B2: 3.91174	Sterimol/B3: 5.16837
Sterimol/B4: 6.1781	Sterimol/L: 13.8566

Surface and Volume Properties
Accessible surface: 508.335	Positive charged surface: 162.24	Negative charged surface: 346.095	Volume: 265.875
Hydrophobic surface: 304.593	Hydrophilic surface: 203.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.