MMsINC Database Search


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MMsINC code: MMs01776662

Type: Ionized
Formula: C₁₆H₁₇N₄O+

SMILES:

Oc1ccccc1-c1nc(NCC[NH3+])c2c(n1)cccc2

InChI:

InChI=1/C16H16N4O/c17-9-10-18-15-11-5-1-3-7-13(11)19-16(20-15)12-6-2-4-8-14(12)21/h1-8,21H,9-10,17H2,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1583 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -4.23282	SlogP: 1.6562	Reactive groups: 0

Topological Properties
Globularity: 0.0128749	Sterimol/B1: 2.38071	Sterimol/B2: 2.39775	Sterimol/B3: 2.8387
Sterimol/B4: 10.1419	Sterimol/L: 13.8183

Surface and Volume Properties
Accessible surface: 529.083	Positive charged surface: 343.829	Negative charged surface: 174.657	Volume: 279.375
Hydrophobic surface: 378.695	Hydrophilic surface: 150.388

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01776661
IBS-ZINC01814927