MMsINC Database Search


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MMsINC code: MMs01059071

Type: Neutral
Formula: C₂₀H₁₉ClN₆

SMILES:

Clc1ccccc1CNc1nc(Nc2ccccc2C)c2c(n1)n(nc2)C

InChI:

InChI=1/C20H19ClN6/c1-13-7-3-6-10-17(13)24-18-15-12-23-27(2)19(15)26-20(25-18)22-11-14-8-4-5-9-16(14)21/h3-10,12H,11H2,1-2H3,(H2,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1515 kcal/mol

Physical Properties
Molecular Weight: 378.867 g/mol	logS: -6.22141	SlogP: 5.30642	Reactive groups: 0

Topological Properties
Globularity: 0.0712261	Sterimol/B1: 3.90305	Sterimol/B2: 4.26396	Sterimol/B3: 4.3665
Sterimol/B4: 10.1763	Sterimol/L: 15.6362

Surface and Volume Properties
Accessible surface: 635.247	Positive charged surface: 388.757	Negative charged surface: 241.201	Volume: 357
Hydrophobic surface: 567.455	Hydrophilic surface: 67.792

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.