MMsINC Database Search


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MMsINC code: MMs01810717

Type: Ionized
Formula: C₁₅H₁₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C15H17N3O/c1-17-8-10-18(11-9-17)15(19)14-7-6-12-4-2-3-5-13(12)16-14/h2-7H,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8737 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -2.18882	SlogP: 0.2053	Reactive groups: 0

Topological Properties
Globularity: 0.0630915	Sterimol/B1: 2.41211	Sterimol/B2: 3.3569	Sterimol/B3: 4.45474
Sterimol/B4: 5.75348	Sterimol/L: 15.2795

Surface and Volume Properties
Accessible surface: 487.601	Positive charged surface: 357.571	Negative charged surface: 125.668	Volume: 261
Hydrophobic surface: 393.314	Hydrophilic surface: 94.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01810716
IBS-ZINC02232197