MMsINC Database Search


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MMsINC code: MMs03216158

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1nc(Nc2ccccc2)c2ncn(c2n1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H16ClN5/c1-13-7-9-14(10-8-13)11-25-12-21-16-17(23-19(20)24-18(16)25)22-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6602 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.87538	SlogP: 4.84642	Reactive groups: 1

Topological Properties
Globularity: 0.0970932	Sterimol/B1: 2.47726	Sterimol/B2: 3.04505	Sterimol/B3: 6.16141
Sterimol/B4: 6.94404	Sterimol/L: 17.6912

Surface and Volume Properties
Accessible surface: 603.107	Positive charged surface: 340.735	Negative charged surface: 262.373	Volume: 327.25
Hydrophobic surface: 528.674	Hydrophilic surface: 74.433

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.