MMsINC Database Search


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MMsINC code: MMs00189938

Type: Tautomer
Formula: C₂₂H₁₉N₅

SMILES:

[nH]1c2c(nc1NCc1nc3c(n1Cc1ccccc1)cccc3)cccc2

InChI:

InChI=1/C22H19N5/c1-2-8-16(9-3-1)15-27-20-13-7-6-12-19(20)24-21(27)14-23-22-25-17-10-4-5-11-18(17)26-22/h1-13H,14-15H2,(H2,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3009 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -5.88411	SlogP: 5.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0720442	Sterimol/B1: 2.36846	Sterimol/B2: 3.15206	Sterimol/B3: 4.33488
Sterimol/B4: 8.85796	Sterimol/L: 17.4058

Surface and Volume Properties
Accessible surface: 606.149	Positive charged surface: 345.566	Negative charged surface: 260.583	Volume: 346.75
Hydrophobic surface: 513.592	Hydrophilic surface: 92.557

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00189937
ASINEX-ZINC00845785