MMsINC Database Search


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MMsINC code: MMs01923149

Type: Neutral
Formula: C₂₀H₁₅N₅

SMILES:

n1c(nc2c(cccc2)c1N\N=C\c1ccccc1)-c1ncccc1

InChI:

InChI=1/C20H15N5/c1-2-8-15(9-3-1)14-22-25-19-16-10-4-5-11-17(16)23-20(24-19)18-12-6-7-13-21-18/h1-14H,(H,23,24,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.276 kcal/mol

Physical Properties
Molecular Weight: 325.375 g/mol	logS: -5.46403	SlogP: 4.1378	Reactive groups: 0

Topological Properties
Globularity: 1.49127e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09884	Sterimol/B3: 6.94872
Sterimol/B4: 7.13783	Sterimol/L: 15.7133

Surface and Volume Properties
Accessible surface: 594.332	Positive charged surface: 339.628	Negative charged surface: 249.168	Volume: 319.125
Hydrophobic surface: 502.9	Hydrophilic surface: 91.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.