MMsINC Database Search


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MMsINC code: MMs02147142

Type: Neutral
Formula: C₁₄H₁₃N₄+

SMILES:

[n+]1(cc(ccc1)-c1nc([nH]n1)-c1ccccc1)C

InChI:

InChI=1/C14H13N4/c1-18-9-5-8-12(10-18)14-15-13(16-17-14)11-6-3-2-4-7-11/h2-10H,1H3,(H,15,16,17)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2322 kcal/mol

Physical Properties
Molecular Weight: 237.286 g/mol	logS: -3.96618	SlogP: 2.3224	Reactive groups: 0

Topological Properties
Globularity: 0.00314165	Sterimol/B1: 2.10273	Sterimol/B2: 2.51323	Sterimol/B3: 2.91339
Sterimol/B4: 5.63433	Sterimol/L: 15.9741

Surface and Volume Properties
Accessible surface: 474.76	Positive charged surface: 324.853	Negative charged surface: 149.906	Volume: 236.75
Hydrophobic surface: 358.953	Hydrophilic surface: 115.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.