MMsINC Database Search


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MMsINC code: MMs00321985

Type: Tautomer
Formula: C₁₇H₁₆N₄

SMILES:

[nH]1c2c(nc1CCCc1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C17H16N4/c1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0775 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.95409	SlogP: 3.61444	Reactive groups: 0

Topological Properties
Globularity: 0.0579249	Sterimol/B1: 2.90704	Sterimol/B2: 3.35523	Sterimol/B3: 3.98567
Sterimol/B4: 5.28498	Sterimol/L: 17.6084

Surface and Volume Properties
Accessible surface: 553.25	Positive charged surface: 353.251	Negative charged surface: 199.999	Volume: 276.5
Hydrophobic surface: 467.692	Hydrophilic surface: 85.558

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00321984
ASINEX-ZINC04256850