MMsINC Database Search


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MMsINC code: MMs00867798

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃

SMILES:

Clc1ccccc1-c1nc(Nc2ccc(Cl)cc2)c2c(n1)cccc2

InChI:

InChI=1/C20H13Cl2N3/c21-13-9-11-14(12-10-13)23-20-16-6-2-4-8-18(16)24-19(25-20)15-5-1-3-7-17(15)22/h1-12H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.567 kcal/mol

Physical Properties
Molecular Weight: 366.251 g/mol	logS: -8.22024	SlogP: 6.3472	Reactive groups: 0

Topological Properties
Globularity: 0.0397958	Sterimol/B1: 2.97076	Sterimol/B2: 3.11239	Sterimol/B3: 3.14666
Sterimol/B4: 9.49933	Sterimol/L: 15.3729

Surface and Volume Properties
Accessible surface: 563.872	Positive charged surface: 267.149	Negative charged surface: 286.476	Volume: 323
Hydrophobic surface: 524.507	Hydrophilic surface: 39.365

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.