MMsINC Database Search


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MMsINC code: MMs00752045

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₅

SMILES:

Clc1nc(cc(n1)-c1ccccc1)-c1cnc(Cl)nc1Nc1ccccc1

InChI:

InChI=1/C20H13Cl2N5/c21-19-23-12-15(18(27-19)24-14-9-5-2-6-10-14)17-11-16(25-20(22)26-17)13-7-3-1-4-8-13/h1-12H,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7091 kcal/mol

Physical Properties
Molecular Weight: 394.265 g/mol	logS: -8.5846	SlogP: 5.651	Reactive groups: 1

Topological Properties
Globularity: 0.0126772	Sterimol/B1: 2.77379	Sterimol/B2: 2.88216	Sterimol/B3: 5.78626
Sterimol/B4: 6.60783	Sterimol/L: 18.4391

Surface and Volume Properties
Accessible surface: 630.4	Positive charged surface: 266.912	Negative charged surface: 351.958	Volume: 344
Hydrophobic surface: 553.844	Hydrophilic surface: 76.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.