MMsINC Database Search


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MMsINC code: MMs01733135

Type: Ionized
Formula: C₁₁H₁₆N₃O+

SMILES:

Oc1ccc2[nH]c(nc2c1C[NH+](C)C)C

InChI:

InChI=1/C11H15N3O/c1-7-12-9-4-5-10(15)8(6-14(2)3)11(9)13-7/h4-5,15H,6H2,1-3H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.81323 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -1.28198	SlogP: 0.48782	Reactive groups: 0

Topological Properties
Globularity: 0.130498	Sterimol/B1: 2.06047	Sterimol/B2: 3.20055	Sterimol/B3: 3.6404
Sterimol/B4: 8.91975	Sterimol/L: 10.7518

Surface and Volume Properties
Accessible surface: 432.44	Positive charged surface: 340.401	Negative charged surface: 92.0392	Volume: 210.25
Hydrophobic surface: 317.803	Hydrophilic surface: 114.637

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01733134
IBS-ZINC00229665