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MMsINC code: MMs01016243

Type: Neutral
Formula: C₁₆H₁₈N₅+

SMILES:

[nH+]1c2ncnc(N3CC(CCC3)c3ccccc3)c2[nH]c1

InChI:

InChI=1/C16H17N5/c1-2-5-12(6-3-1)13-7-4-8-21(9-13)16-14-15(18-10-17-14)19-11-20-16/h1-3,5-6,10-11,13H,4,7-9H2,(H,17,18,19,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4685 kcal/mol

Physical Properties
Molecular Weight: 280.355 g/mol	logS: -3.94253	SlogP: 2.156	Reactive groups: 0

Topological Properties
Globularity: 0.0984507	Sterimol/B1: 3.54433	Sterimol/B2: 3.80141	Sterimol/B3: 4.43373
Sterimol/B4: 5.88085	Sterimol/L: 15.4774

Surface and Volume Properties
Accessible surface: 515.474	Positive charged surface: 394.237	Negative charged surface: 121.237	Volume: 280
Hydrophobic surface: 344.192	Hydrophilic surface: 171.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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

MMs01016244
CHEMDIV-ZINC06753081