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MMsINC code: MMs00256172

Type: Ionized
Formula: C₁₂H₁₉N₄O₂+

SMILES:

O=C(NCCC[NH+](C)C)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C12H18N4O2/c1-16(2)7-3-6-13-12(17)10-4-5-11(9-15-18)14-8-10/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,13,17)/p+1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8989 kcal/mol

Physical Properties
Molecular Weight: 251.31 g/mol	logS: -0.32239	SlogP: -0.8459	Reactive groups: 0

Topological Properties
Globularity: 0.054595	Sterimol/B1: 2.26265	Sterimol/B2: 3.55335	Sterimol/B3: 4.00474
Sterimol/B4: 5.49188	Sterimol/L: 18.058

Surface and Volume Properties
Accessible surface: 522.929	Positive charged surface: 409.642	Negative charged surface: 113.287	Volume: 254.375
Hydrophobic surface: 303.233	Hydrophilic surface: 219.696

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

search links for this molecule:

Parent related molecule:

MMs00256171
ASINEX-ZINC01746794