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MMsINC code: MMs00698413

Type: Ionized
Formula: C₁₃H₂₂N₄O₂+2

SMILES:

O=C(NCCC[NH+](C)C)c1ccc([n+](c1)C)\C=N\O

InChI:

InChI=1/C13H20N4O2/c1-16(2)8-4-7-14-13(18)11-5-6-12(9-15-19)17(3)10-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9136 kcal/mol

Physical Properties
Molecular Weight: 266.345 g/mol	logS: -0.19201	SlogP: -1.0572	Reactive groups: 0

Topological Properties
Globularity: 0.0174311	Sterimol/B1: 2.49936	Sterimol/B2: 2.67441	Sterimol/B3: 3.14159
Sterimol/B4: 6.57719	Sterimol/L: 18.249

Surface and Volume Properties
Accessible surface: 556.393	Positive charged surface: 455.415	Negative charged surface: 100.978	Volume: 276.125
Hydrophobic surface: 316.842	Hydrophilic surface: 239.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00698412
CHEMBRIDGE-ZINC01806214