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MMsINC code: MMs01972272

Type: Ionized
Formula: C₁₂H₁₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1ccccc1N

InChI:

InChI=1/C12H17N3O/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13/h2-5H,6-9,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0475 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -1.16824	SlogP: -0.7607	Reactive groups: 0

Topological Properties
Globularity: 0.157443	Sterimol/B1: 2.12556	Sterimol/B2: 3.98827	Sterimol/B3: 4.36799
Sterimol/B4: 4.97202	Sterimol/L: 13.3507

Surface and Volume Properties
Accessible surface: 445.433	Positive charged surface: 349.071	Negative charged surface: 96.3614	Volume: 229.75
Hydrophobic surface: 320.114	Hydrophilic surface: 125.319

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:

MMs01972271
IFLAB-ZINC00045771