MMsINC Database Search


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MMsINC code: MMs01566117

Type: Neutral
Formula: C₂₃H₁₆ClN₅

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)N\N=C\c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C23H16ClN5/c24-17-10-11-21-19(12-17)22(15-6-2-1-3-7-15)28-23(27-21)29-26-14-16-13-25-20-9-5-4-8-18(16)20/h1-14,25H,(H,27,28,29)/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7959 kcal/mol

Physical Properties
Molecular Weight: 397.869 g/mol	logS: -7.77756	SlogP: 5.8775	Reactive groups: 0

Topological Properties
Globularity: 0.0114187	Sterimol/B1: 2.88954	Sterimol/B2: 2.93702	Sterimol/B3: 3.45997
Sterimol/B4: 8.29095	Sterimol/L: 18.7428

Surface and Volume Properties
Accessible surface: 665.858	Positive charged surface: 327.314	Negative charged surface: 324.837	Volume: 369.375
Hydrophobic surface: 529.58	Hydrophilic surface: 136.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.