MMsINC Database Search


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MMsINC code: MMs00295450

Type: Neutral
Formula: C₁₁H₁₉N₆O+

SMILES:

OCC[N+](CCn1c2ncnc(N)c2nc1)(C)C

InChI:

InChI=1/C11H19N6O/c1-17(2,5-6-18)4-3-16-8-15-9-10(12)13-7-14-11(9)16/h7-8,18H,3-6H2,1-2H3,(H2,12,13,14)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4201 kcal/mol

Physical Properties
Molecular Weight: 251.314 g/mol	logS: -0.96306	SlogP: -0.2564	Reactive groups: 0

Topological Properties
Globularity: 0.0705128	Sterimol/B1: 2.66495	Sterimol/B2: 3.07501	Sterimol/B3: 4.04045
Sterimol/B4: 6.14163	Sterimol/L: 14.9367

Surface and Volume Properties
Accessible surface: 474.332	Positive charged surface: 419.546	Negative charged surface: 54.7866	Volume: 241.125
Hydrophobic surface: 239.379	Hydrophilic surface: 234.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.