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MMsINC code: MMs00548146

Type: Neutral
Formula: C₁₁H₁₅N₄+

SMILES:

[NH3+]C(CCn1ncnc1)c1ccccc1

InChI:

InChI=1/C11H14N4/c12-11(10-4-2-1-3-5-10)6-7-15-9-13-8-14-15/h1-5,8-9,11H,6-7,12H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0471 kcal/mol

Physical Properties
Molecular Weight: 203.269 g/mol	logS: -1.51403	SlogP: 1.0133	Reactive groups: 0

Topological Properties
Globularity: 0.123373	Sterimol/B1: 2.9771	Sterimol/B2: 3.42572	Sterimol/B3: 3.71255
Sterimol/B4: 5.30367	Sterimol/L: 13.5144

Surface and Volume Properties
Accessible surface: 440.8	Positive charged surface: 317.819	Negative charged surface: 122.98	Volume: 211.875
Hydrophobic surface: 309.417	Hydrophilic surface: 131.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs00548147
CHEMBLOCK-ZINC04343557