MMsINC Database Search


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MMsINC code: MMs02493121

Type: Neutral
Formula: C₁₅H₁₉N₄+

SMILES:

[NH3+]CCN/C(=N/c1ccccc1)/Nc1ccccc1

InChI:

InChI=1/C15H18N4/c16-11-12-17-15(18-13-7-3-1-4-8-13)19-14-9-5-2-6-10-14/h1-10H,11-12,16H2,(H2,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1193 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -3.01379	SlogP: 1.6177	Reactive groups: 0

Topological Properties
Globularity: 0.153821	Sterimol/B1: 2.36088	Sterimol/B2: 3.29109	Sterimol/B3: 4.25655
Sterimol/B4: 8.55683	Sterimol/L: 14.5018

Surface and Volume Properties
Accessible surface: 529.364	Positive charged surface: 357.142	Negative charged surface: 172.222	Volume: 269.875
Hydrophobic surface: 415.489	Hydrophilic surface: 113.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules

MMs02493122
NCID-ZINC05741935