MMsINC Database Search


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MMsINC code: MMs00670389

Type: Neutral
Formula: C₁₉H₁₆ClN₅O

SMILES:

Clc1cn(nc1)Cc1cc(ccc1)C(=O)Nc1nc2c(n1C)cccc2

InChI:

InChI=1/C19H16ClN5O/c1-24-17-8-3-2-7-16(17)22-19(24)23-18(26)14-6-4-5-13(9-14)11-25-12-15(20)10-21-25/h2-10,12H,11H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6944 kcal/mol

Physical Properties
Molecular Weight: 365.824 g/mol	logS: -5.10256	SlogP: 4.3494	Reactive groups: 0

Topological Properties
Globularity: 0.0435314	Sterimol/B1: 3.02457	Sterimol/B2: 3.64111	Sterimol/B3: 4.19121
Sterimol/B4: 7.95643	Sterimol/L: 18.0916

Surface and Volume Properties
Accessible surface: 625.822	Positive charged surface: 360.36	Negative charged surface: 265.462	Volume: 334.75
Hydrophobic surface: 526.937	Hydrophilic surface: 98.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.