MMsINC Database Search


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MMsINC code: MMs01819774

Type: Neutral
Formula: C₂₀H₁₂Cl₃N₃

SMILES:

Clc1cc(Cl)ccc1-c1nc(Nc2cc(Cl)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H12Cl3N3/c21-12-4-3-5-14(10-12)24-20-16-6-1-2-7-18(16)25-19(26-20)15-9-8-13(22)11-17(15)23/h1-11H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.507 kcal/mol

Physical Properties
Molecular Weight: 400.696 g/mol	logS: -8.95453	SlogP: 7.0006	Reactive groups: 0

Topological Properties
Globularity: 0.0449572	Sterimol/B1: 3.00248	Sterimol/B2: 4.08191	Sterimol/B3: 6.01104
Sterimol/B4: 7.54986	Sterimol/L: 13.9645

Surface and Volume Properties
Accessible surface: 578.441	Positive charged surface: 246.266	Negative charged surface: 322.209	Volume: 338
Hydrophobic surface: 539.479	Hydrophilic surface: 38.962

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

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Ions/Tautomers related molecules: no related molecules available.