MMsINC Database Search


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MMsINC code: MMs03751504

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O

SMILES:

Clc1cccc(N=Nc2cc(Cl)cc(Cl)c2O)c1C

InChI:

InChI=1/C13H9Cl3N2O/c1-7-9(15)3-2-4-11(7)17-18-12-6-8(14)5-10(16)13(12)19/h2-6,19H,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1323 kcal/mol

Physical Properties
Molecular Weight: 315.587 g/mol	logS: -5.27907	SlogP: 6.07622	Reactive groups: 0

Topological Properties
Globularity: 0.00710904	Sterimol/B1: 2.23849	Sterimol/B2: 2.52109	Sterimol/B3: 3.08378
Sterimol/B4: 6.7292	Sterimol/L: 14.9412

Surface and Volume Properties
Accessible surface: 504.309	Positive charged surface: 181.533	Negative charged surface: 322.776	Volume: 257.375
Hydrophobic surface: 464.987	Hydrophilic surface: 39.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.