MMsINC Database Search


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MMsINC code: MMs00095240

Type: Ionized
Formula: C₁₂H₁₉N₄+

SMILES:

[NH+](CCCn1c2c(nc1N)cccc2)(C)C

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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8476 kcal/mol

Physical Properties
Molecular Weight: 219.312 g/mol	logS: -2.09648	SlogP: 0.4195	Reactive groups: 0

Topological Properties
Globularity: 0.0732938	Sterimol/B1: 3.11329	Sterimol/B2: 3.37493	Sterimol/B3: 4.65927
Sterimol/B4: 5.29231	Sterimol/L: 14.0304

Surface and Volume Properties
Accessible surface: 465.245	Positive charged surface: 361.358	Negative charged surface: 103.887	Volume: 236.5
Hydrophobic surface: 314.499	Hydrophilic surface: 150.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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