MMsINC Database Search


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MMsINC code: MMs03433974

Type: Neutral
Formula: C₁₆H₁₄N₅+

SMILES:

[n+]1(c2c([nH]c1/C(=C\Nc1ncccc1)/C#N)cccc2)C

InChI:

InChI=1/C16H13N5/c1-21-14-7-3-2-6-13(14)20-16(21)12(10-17)11-19-15-8-4-5-9-18-15/h2-9,11H,1H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.576 kcal/mol

Physical Properties
Molecular Weight: 276.323 g/mol	logS: -2.78303	SlogP: 2.72318	Reactive groups: 0

Topological Properties
Globularity: 0.00362014	Sterimol/B1: 2.09542	Sterimol/B2: 2.48745	Sterimol/B3: 3.17485
Sterimol/B4: 7.24604	Sterimol/L: 16.4575

Surface and Volume Properties
Accessible surface: 507.971	Positive charged surface: 314.054	Negative charged surface: 193.917	Volume: 268.25
Hydrophobic surface: 358.37	Hydrophilic surface: 149.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.