MMsINC Database Search


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MMsINC code: MMs00355785

Type: Neutral
Formula: C₁₃H₇Cl₃N₂O₄

SMILES:

Clc1cc([N+](=O)[O-])cc(Cl)c1NC(=O)c1cc(Cl)ccc1O

InChI:

InChI=1/C13H7Cl3N2O4/c14-6-1-2-11(19)8(3-6)13(20)17-12-9(15)4-7(18(21)22)5-10(12)16/h1-5,19H,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5722 kcal/mol

Physical Properties
Molecular Weight: 361.568 g/mol	logS: -5.98602	SlogP: 4.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0816495	Sterimol/B1: 4.39345	Sterimol/B2: 4.62468	Sterimol/B3: 4.62724
Sterimol/B4: 4.82747	Sterimol/L: 15.6066

Surface and Volume Properties
Accessible surface: 525.186	Positive charged surface: 155.084	Negative charged surface: 370.102	Volume: 270
Hydrophobic surface: 377.144	Hydrophilic surface: 148.042

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.