MMsINC Database Search


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MMsINC code: MMs01228463

Type: Tautomer
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1-c1ncc(cc1)CC)cccc2

InChI:

InChI=1/C14H13N3/c1-2-10-7-8-13(15-9-10)14-16-11-5-3-4-6-12(11)17-14/h3-9H,2H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8868 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -3.8522	SlogP: 2.60637	Reactive groups: 0

Topological Properties
Globularity: 0.0193905	Sterimol/B1: 2.07238	Sterimol/B2: 3.44105	Sterimol/B3: 3.90663
Sterimol/B4: 4.11566	Sterimol/L: 15.8689

Surface and Volume Properties
Accessible surface: 459.365	Positive charged surface: 309.129	Negative charged surface: 150.236	Volume: 229.875
Hydrophobic surface: 354.775	Hydrophilic surface: 104.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01228462
ENAMINE-ZINC00333128