MMsINC Database Search


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MMsINC code: MMs01583027

Type: Tautomer
Formula: C₂₂H₁₆N₄

SMILES:

[nH]1nc(-n2c3c(nc2-c2ccccc2)cccc3)cc1-c1ccccc1

InChI:

InChI=1/C22H16N4/c1-3-9-16(10-4-1)19-15-21(25-24-19)26-20-14-8-7-13-18(20)23-22(26)17-11-5-2-6-12-17/h1-15H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.212 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -7.35059	SlogP: 5.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0482302	Sterimol/B1: 2.94769	Sterimol/B2: 3.78248	Sterimol/B3: 6.61082
Sterimol/B4: 7.09384	Sterimol/L: 15.0944

Surface and Volume Properties
Accessible surface: 589.268	Positive charged surface: 308.971	Negative charged surface: 280.298	Volume: 331.875
Hydrophobic surface: 522.44	Hydrophilic surface: 66.828

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: 0

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Parent related molecule:

MMs01583026
ENAMINE-ZINC05071747