MMsINC Database Search


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MMsINC code: MMs00851539

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)cc1

InChI:

InChI=1/C19H16ClN5/c1-12-3-8-17(13(2)9-12)25-19-16(10-23-25)18(21-11-22-19)24-15-6-4-14(20)5-7-15/h3-11H,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.545 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.35309	SlogP: 4.82934	Reactive groups: 0

Topological Properties
Globularity: 0.0347982	Sterimol/B1: 3.01569	Sterimol/B2: 3.30044	Sterimol/B3: 3.46859
Sterimol/B4: 5.70266	Sterimol/L: 19.554

Surface and Volume Properties
Accessible surface: 598.544	Positive charged surface: 337.947	Negative charged surface: 255.797	Volume: 326.25
Hydrophobic surface: 532.263	Hydrophilic surface: 66.281

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.