MMsINC Database Search


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MMsINC code: MMs00095239

Type: Tautomer
Formula: C₁₂H₁₈N₄

SMILES:

n1c2c(n(CCCN(C)C)c1N)cccc2

InChI:

InChI=1/C12H18N4/c1-15(2)8-5-9-16-11-7-4-3-6-10(11)14-12(16)13/h3-4,6-7H,5,8-9H2,1-2H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6919 kcal/mol

Physical Properties
Molecular Weight: 218.304 g/mol	logS: -2.12087	SlogP: 1.8366	Reactive groups: 0

Topological Properties
Globularity: 0.0690314	Sterimol/B1: 3.25956	Sterimol/B2: 3.2702	Sterimol/B3: 4.56888
Sterimol/B4: 5.42381	Sterimol/L: 13.8299

Surface and Volume Properties
Accessible surface: 462.709	Positive charged surface: 354.114	Negative charged surface: 108.595	Volume: 230.25
Hydrophobic surface: 364.355	Hydrophilic surface: 98.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00095238
ASINEX-ZINC00233305