MMsINC Database Search


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MMsINC code: MMs01898132

Type: Tautomer
Formula: C₁₇H₁₈N₄

SMILES:

n1c2c(n(CC)c1N=Nc1ccc(cc1C)C)cccc2

InChI:

InChI=1/C17H18N4/c1-4-21-16-8-6-5-7-15(16)18-17(21)20-19-14-10-9-12(2)11-13(14)3/h5-11H,4H2,1-3H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1235 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -5.15473	SlogP: 5.35484	Reactive groups: 0

Topological Properties
Globularity: 0.0194887	Sterimol/B1: 2.06683	Sterimol/B2: 2.56481	Sterimol/B3: 3.43804
Sterimol/B4: 7.7266	Sterimol/L: 16.7867

Surface and Volume Properties
Accessible surface: 550.44	Positive charged surface: 334.97	Negative charged surface: 215.47	Volume: 287.375
Hydrophobic surface: 495.771	Hydrophilic surface: 54.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01898131
IBS-ZINC04815983