MMsINC Database Search


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MMsINC code: MMs01086380

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₄

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1O

InChI:

InChI=1/C13H8Cl2N2O4/c14-7-5-10(12(18)11(15)6-7)13(19)16-8-1-3-9(4-2-8)17(20)21/h1-6,18H,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6707 kcal/mol

Physical Properties
Molecular Weight: 327.123 g/mol	logS: -5.25173	SlogP: 3.8595	Reactive groups: 0

Topological Properties
Globularity: 0.0208033	Sterimol/B1: 2.14939	Sterimol/B2: 3.245	Sterimol/B3: 3.46373
Sterimol/B4: 5.8453	Sterimol/L: 15.9092

Surface and Volume Properties
Accessible surface: 505.579	Positive charged surface: 174.957	Negative charged surface: 330.622	Volume: 254.625
Hydrophobic surface: 355.307	Hydrophilic surface: 150.272

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.