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MMsINC code: MMs01791043

Type: Ionized
Formula: C₁₃H₂₂N₇O₂+

SMILES:

OC(Cn1c2ncnc(N)c2nc1N1CC[NH+](CC1)C)CO

InChI:

InChI=1/C13H21N7O2/c1-18-2-4-19(5-3-18)13-17-10-11(14)15-8-16-12(10)20(13)6-9(22)7-21/h8-9,21-22H,2-7H2,1H3,(H2,14,15,16)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0292 kcal/mol

Physical Properties
Molecular Weight: 308.366 g/mol	logS: -1.5445	SlogP: -2.6372	Reactive groups: 0

Topological Properties
Globularity: 0.0896569	Sterimol/B1: 2.87138	Sterimol/B2: 3.9367	Sterimol/B3: 5.83916
Sterimol/B4: 6.37761	Sterimol/L: 14.3273

Surface and Volume Properties
Accessible surface: 534.543	Positive charged surface: 457.183	Negative charged surface: 77.3607	Volume: 288.875
Hydrophobic surface: 265.601	Hydrophilic surface: 268.942

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs01791042
IBS-ZINC02124459