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MMsINC code: MMs03289596

Type: Ionized
Formula: C₁₃H₂₂N₅O₂+

SMILES:

O=C(N)C1N(CCC1)C(=O)C(N(C)C)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C13H21N5O2/c1-17(2)11(6-9-7-15-8-16-9)13(20)18-5-3-4-10(18)12(14)19/h7-8,10-11H,3-6H2,1-2H3,(H2,14,19)(H,15,16)/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2186 kcal/mol

Physical Properties
Molecular Weight: 280.352 g/mol	logS: -0.94807	SlogP: -1.22223	Reactive groups: 0

Topological Properties
Globularity: 0.20867	Sterimol/B1: 2.42766	Sterimol/B2: 3.91129	Sterimol/B3: 4.48558
Sterimol/B4: 7.11625	Sterimol/L: 13.5704

Surface and Volume Properties
Accessible surface: 516.312	Positive charged surface: 444.715	Negative charged surface: 71.5976	Volume: 276.25
Hydrophobic surface: 301.471	Hydrophilic surface: 214.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs03289595
PUBCHEM-ZINC05502570