MMsINC Database Search


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MMsINC code: MMs01866119

Type: Tautomer
Formula: C₁₃H₂₂N₆

SMILES:

n1cnc2n(cnc2c1N)CCNCCCCCC

InChI:

InChI=1/C13H22N6/c1-2-3-4-5-6-15-7-8-19-10-18-11-12(14)16-9-17-13(11)19/h9-10,15H,2-8H2,1H3,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0515 kcal/mol

Physical Properties
Molecular Weight: 262.361 g/mol	logS: -3.23967	SlogP: 1.8448	Reactive groups: 0

Topological Properties
Globularity: 0.0339231	Sterimol/B1: 3.06639	Sterimol/B2: 3.54571	Sterimol/B3: 4.37281
Sterimol/B4: 4.83589	Sterimol/L: 19.4307

Surface and Volume Properties
Accessible surface: 556.367	Positive charged surface: 464.373	Negative charged surface: 91.9932	Volume: 272.875
Hydrophobic surface: 358.226	Hydrophilic surface: 198.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01866118
IBS-ZINC02442851