MMsINC Database Search


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MMsINC code: MMs02327252

Type: Neutral
Formula: C₁₂H₂₀N₅+

SMILES:

[N+](C)(C)(C)c1ncnc2n(cnc12)CCCC

InChI:

InChI=1/C12H20N5/c1-5-6-7-16-9-15-10-11(16)13-8-14-12(10)17(2,3)4/h8-9H,5-7H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8468 kcal/mol

Physical Properties
Molecular Weight: 234.327 g/mol	logS: -2.51844	SlogP: 2.0895	Reactive groups: 0

Topological Properties
Globularity: 0.0830284	Sterimol/B1: 2.69482	Sterimol/B2: 4.37411	Sterimol/B3: 4.52551
Sterimol/B4: 4.68069	Sterimol/L: 14.9835

Surface and Volume Properties
Accessible surface: 478.923	Positive charged surface: 432.953	Negative charged surface: 45.9701	Volume: 243.875
Hydrophobic surface: 350.827	Hydrophilic surface: 128.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.