MMsINC Database Search


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MMsINC code: MMs01874889

Type: Ionized
Formula: C₁₃H₁₉N₃O₂+2

SMILES:

O(C(=O)CC[NH3+])c1cc2c([nH]cc2CC[NH3+])cc1

InChI:

InChI=1/C13H17N3O2/c14-5-3-9-8-16-12-2-1-10(7-11(9)12)18-13(17)4-6-15/h1-2,7-8,16H,3-6,14-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3927 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -1.27183	SlogP: -0.51033	Reactive groups: 0

Topological Properties
Globularity: 0.0413935	Sterimol/B1: 2.34804	Sterimol/B2: 2.99775	Sterimol/B3: 3.5905
Sterimol/B4: 8.11259	Sterimol/L: 14.3981

Surface and Volume Properties
Accessible surface: 514.278	Positive charged surface: 404.423	Negative charged surface: 105.563	Volume: 250.375
Hydrophobic surface: 272.951	Hydrophilic surface: 241.327

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

MMs01874888
IBS-ZINC04026188