MMsINC Database Search


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MMsINC code: MMs01249601

Type: Neutral
Formula: C₂₀H₁₅ClN₆O

SMILES:

Clc1ccc(cc1)C(=O)NCCn1c2nc3c(nc2c(C#N)c1N)cccc3

InChI:

InChI=1/C20H15ClN6O/c21-13-7-5-12(6-8-13)20(28)24-9-10-27-18(23)14(11-22)17-19(27)26-16-4-2-1-3-15(16)25-17/h1-8H,9-10,23H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.293 kcal/mol

Physical Properties
Molecular Weight: 390.834 g/mol	logS: -5.60424	SlogP: 3.38818	Reactive groups: 0

Topological Properties
Globularity: 0.0486743	Sterimol/B1: 3.30039	Sterimol/B2: 3.75257	Sterimol/B3: 4.00004
Sterimol/B4: 9.33539	Sterimol/L: 19.2506

Surface and Volume Properties
Accessible surface: 648.341	Positive charged surface: 329.982	Negative charged surface: 318.359	Volume: 351.875
Hydrophobic surface: 446.498	Hydrophilic surface: 201.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.