MMsINC Database Search


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MMsINC code: MMs02818908

Type: Ionized
Formula: C₁₂H₂₁N₆O+

SMILES:

OC(Cn1c2ncnc(N)c2nc1)C[NH+](CC)CC

InChI:

InChI=1/C12H20N6O/c1-3-17(4-2)5-9(19)6-18-8-16-10-11(13)14-7-15-12(10)18/h7-9,19H,3-6H2,1-2H3,(H2,13,14,15)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7875 kcal/mol

Physical Properties
Molecular Weight: 265.341 g/mol	logS: -1.72347	SlogP: -1.0395	Reactive groups: 0

Topological Properties
Globularity: 0.06874	Sterimol/B1: 2.36193	Sterimol/B2: 3.70975	Sterimol/B3: 4.42405
Sterimol/B4: 5.62334	Sterimol/L: 15.6061

Surface and Volume Properties
Accessible surface: 515.886	Positive charged surface: 415.648	Negative charged surface: 100.238	Volume: 266
Hydrophobic surface: 270.903	Hydrophilic surface: 244.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs02818907
PUBCHEM-ZINC01704405