MMsINC Database Search


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MMsINC code: MMs00149126

Type: Neutral
Formula: C₂₀H₁₇ClN₆O

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H17ClN6O/c1-13(28)25-16-6-8-17(9-7-16)26-19-18-10-24-27(20(18)23-12-22-19)11-14-2-4-15(21)5-3-14/h2-10,12H,11H2,1H3,(H,25,28)(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.949 kcal/mol

Physical Properties
Molecular Weight: 392.85 g/mol	logS: -5.87219	SlogP: 4.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0406657	Sterimol/B1: 3.47553	Sterimol/B2: 4.02017	Sterimol/B3: 4.12614
Sterimol/B4: 6.24152	Sterimol/L: 19.7899

Surface and Volume Properties
Accessible surface: 650.818	Positive charged surface: 391.946	Negative charged surface: 254.157	Volume: 358
Hydrophobic surface: 517.626	Hydrophilic surface: 133.192

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.