MMsINC Database Search


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MMsINC code: MMs01857755

Type: Neutral
Formula: C₂₀H₁₅ClN₆

SMILES:

Clc1cc(-n2ncc3-c4nc(nn4C=Nc23)-c2cc(ccc2)C)c(cc1)C

InChI:

InChI=1/C20H15ClN6/c1-12-4-3-5-14(8-12)18-24-20-16-10-23-27(19(16)22-11-26(20)25-18)17-9-15(21)7-6-13(17)2/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.147 kcal/mol

Physical Properties
Molecular Weight: 374.835 g/mol	logS: -7.63928	SlogP: 4.58954	Reactive groups: 0

Topological Properties
Globularity: 0.0207278	Sterimol/B1: 2.82245	Sterimol/B2: 3.94205	Sterimol/B3: 4.04298
Sterimol/B4: 5.88215	Sterimol/L: 19.1303

Surface and Volume Properties
Accessible surface: 625.365	Positive charged surface: 341.809	Negative charged surface: 283.556	Volume: 343.25
Hydrophobic surface: 548.18	Hydrophilic surface: 77.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.