MMsINC Database Search


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MMsINC code: MMs01958858

Type: Ionized
Formula: C₁₃H₁₈N₃O+

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)C([NH3+])C

InChI:

InChI=1/C13H17N3O/c1-9(14)13(17)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,16H,6-7,14H2,1H3,(H,15,17)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.415 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -1.87656	SlogP: 0.45697	Reactive groups: 0

Topological Properties
Globularity: 0.0480488	Sterimol/B1: 2.2473	Sterimol/B2: 4.05793	Sterimol/B3: 4.51473
Sterimol/B4: 5.11744	Sterimol/L: 14.8064

Surface and Volume Properties
Accessible surface: 481.092	Positive charged surface: 339.629	Negative charged surface: 136.992	Volume: 239.625
Hydrophobic surface: 314.746	Hydrophilic surface: 166.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01958857
IBS-ZINC06645437