MMsINC Database Search


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MMsINC code: MMs00088301

Type: Neutral
Formula: C₁₆H₂₃N₅+2

SMILES:

[nH+]1c2c(n3N=C(N(c13)CC[NH+]1CCCCC1)C)cccc2

InChI:

InChI=1/C16H21N5/c1-13-18-21-15-8-4-3-7-14(15)17-16(21)20(13)12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7027 kcal/mol

Physical Properties
Molecular Weight: 285.395 g/mol	logS: -3.36258	SlogP: 0.5257	Reactive groups: 0

Topological Properties
Globularity: 0.046166	Sterimol/B1: 2.39008	Sterimol/B2: 3.27574	Sterimol/B3: 3.56829
Sterimol/B4: 7.93175	Sterimol/L: 17.0277

Surface and Volume Properties
Accessible surface: 551.611	Positive charged surface: 408.983	Negative charged surface: 142.628	Volume: 295.25
Hydrophobic surface: 452.924	Hydrophilic surface: 98.687

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

MMs00088303
ASINEX-ZINC00189096