MMsINC Database Search


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MMsINC code: MMs03189115

Type: Neutral
Formula: C₁₄H₁₇N₄+

SMILES:

[N+](C)(C)(C)c1ccc(N=Nc2ncccc2)cc1

InChI:

InChI=1/C14H17N4/c1-18(2,3)13-9-7-12(8-10-13)16-17-14-6-4-5-11-15-14/h4-11H,1-3H3/q+1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.813 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -2.12783	SlogP: 3.6937	Reactive groups: 0

Topological Properties
Globularity: 0.0314578	Sterimol/B1: 2.37509	Sterimol/B2: 3.55604	Sterimol/B3: 4.25175
Sterimol/B4: 4.77403	Sterimol/L: 16.0147

Surface and Volume Properties
Accessible surface: 490.849	Positive charged surface: 357.954	Negative charged surface: 132.895	Volume: 250.875
Hydrophobic surface: 418.336	Hydrophilic surface: 72.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.