MMsINC Database Search


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MMsINC code: MMs01302264

Type: Neutral
Formula: C₂₁H₁₄N₅+

SMILES:

[n+]12c(cccc1)c(cc1cc3c(nc12)n(nc3C)-c1ccccc1)C#N

InChI:

InChI=1/C21H14N5/c1-14-18-12-15-11-16(13-22)19-9-5-6-10-25(19)20(15)23-21(18)26(24-14)17-7-3-2-4-8-17/h2-12H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.745 kcal/mol

Physical Properties
Molecular Weight: 336.378 g/mol	logS: -7.15763	SlogP: 3.4925	Reactive groups: 0

Topological Properties
Globularity: 0.0198613	Sterimol/B1: 1.969	Sterimol/B2: 2.65955	Sterimol/B3: 2.86842
Sterimol/B4: 9.95908	Sterimol/L: 15.8773

Surface and Volume Properties
Accessible surface: 573.239	Positive charged surface: 309.309	Negative charged surface: 252.994	Volume: 323
Hydrophobic surface: 459.888	Hydrophilic surface: 113.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.