MMsINC Database Search


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MMsINC code: MMs01059072

Type: Neutral
Formula: C₂₀H₁₉ClN₆

SMILES:

Clc1ccccc1CNc1nc(Nc2ccc(cc2)C)c2c(n1)n(nc2)C

InChI:

InChI=1/C20H19ClN6/c1-13-7-9-15(10-8-13)24-18-16-12-23-27(2)19(16)26-20(25-18)22-11-14-5-3-4-6-17(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)=59.7778 kcal/mol

Physical Properties
Molecular Weight: 378.867 g/mol	logS: -6.53486	SlogP: 5.30642	Reactive groups: 0

Topological Properties
Globularity: 0.0788151	Sterimol/B1: 2.50765	Sterimol/B2: 3.29359	Sterimol/B3: 4.83875
Sterimol/B4: 11.3126	Sterimol/L: 14.957

Surface and Volume Properties
Accessible surface: 650.327	Positive charged surface: 400.856	Negative charged surface: 243.884	Volume: 355.25
Hydrophobic surface: 572.108	Hydrophilic surface: 78.219

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.