MMsINC Database Search


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MMsINC code: MMs01231863

Type: Neutral
Formula: C₁₇H₂₁N₅+2

SMILES:

[nH+]1c2n(cc1C[NH+]1CCN(CC1)c1ccccc1)C=CC=N2

InChI:

InChI=1/C17H19N5/c1-2-5-16(6-3-1)21-11-9-20(10-12-21)13-15-14-22-8-4-7-18-17(22)19-15/h1-8,14H,9-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5682 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -2.90928	SlogP: 0.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0670487	Sterimol/B1: 3.22573	Sterimol/B2: 3.82766	Sterimol/B3: 3.91913
Sterimol/B4: 5.77532	Sterimol/L: 17.8082

Surface and Volume Properties
Accessible surface: 557.971	Positive charged surface: 436.045	Negative charged surface: 121.927	Volume: 302.75
Hydrophobic surface: 417.933	Hydrophilic surface: 140.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs01231865
ENAMINE-ZINC00503335