MMsINC Database Search


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MMsINC code: MMs00424872

Type: Ionized
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1cc(N)ccc1

InChI:

InChI=1/C12H17N3O2/c13-10-2-1-3-11(8-10)14-12(16)9-15-4-6-17-7-5-15/h1-3,8H,4-7,9,13H2,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7099 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -1.47283	SlogP: -0.8776	Reactive groups: 0

Topological Properties
Globularity: 0.0593928	Sterimol/B1: 2.93038	Sterimol/B2: 3.35587	Sterimol/B3: 3.72056
Sterimol/B4: 5.58797	Sterimol/L: 14.8719

Surface and Volume Properties
Accessible surface: 474.744	Positive charged surface: 363.725	Negative charged surface: 111.019	Volume: 235.75
Hydrophobic surface: 340.613	Hydrophilic surface: 134.131

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

MMs00424871
ASINEX-ZINC04992706