MMsINC Database Search


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MMsINC code: MMs02343017

Type: Neutral
Formula: C₁₁H₂₀N₆+2

SMILES:

[nH+]1c2ncncc2n(C)c1NCC[N+](C)(C)C

InChI:

InChI=1/C11H19N6/c1-16-9-7-12-8-14-10(9)15-11(16)13-5-6-17(2,3)4/h7-8H,5-6H2,1-4H3,(H,12,13,14,15)/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1788 kcal/mol

Physical Properties
Molecular Weight: 236.323 g/mol	logS: -1.50727	SlogP: 0.2597	Reactive groups: 0

Topological Properties
Globularity: 0.053126	Sterimol/B1: 1.969	Sterimol/B2: 3.61304	Sterimol/B3: 3.61307
Sterimol/B4: 7.07881	Sterimol/L: 14.7239

Surface and Volume Properties
Accessible surface: 481.229	Positive charged surface: 440.77	Negative charged surface: 40.4592	Volume: 248.625
Hydrophobic surface: 252.582	Hydrophilic surface: 228.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02343018
NCID-ZINC01717607