MMsINC Database Search


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MMsINC code: MMs02001389

Type: Neutral
Formula: C₁₃H₂₁N₆+

SMILES:

[NH+]1(CCCCC1)CCCNc1ncnc2[nH]cnc12

InChI:

InChI=1/C13H20N6/c1-2-6-19(7-3-1)8-4-5-14-12-11-13(16-9-15-11)18-10-17-12/h9-10H,1-8H2,(H2,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0666 kcal/mol

Physical Properties
Molecular Weight: 261.353 g/mol	logS: -2.40908	SlogP: 0.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0333742	Sterimol/B1: 2.46269	Sterimol/B2: 2.93685	Sterimol/B3: 3.75436
Sterimol/B4: 6.7409	Sterimol/L: 16.8508

Surface and Volume Properties
Accessible surface: 528.352	Positive charged surface: 459.159	Negative charged surface: 69.1928	Volume: 265.625
Hydrophobic surface: 366.028	Hydrophilic surface: 162.324

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

MMs02001390
IFLAB-ZINC02719641