MMsINC Database Search


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MMsINC code: MMs02164161

Type: Neutral
Formula: C₁₆H₁₆N₅+

SMILES:

[NH+](=C/Cc1nnnn1-c1ccccc1)/Cc1ccccc1

InChI:

InChI=1/C16H15N5/c1-3-7-14(8-4-1)13-17-12-11-16-18-19-20-21(16)15-9-5-2-6-10-15/h1-10,12H,11,13H2/p+1/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0854 kcal/mol

Physical Properties
Molecular Weight: 278.339 g/mol	logS: -2.79101	SlogP: 0.82277	Reactive groups: 0

Topological Properties
Globularity: 0.0449065	Sterimol/B1: 3.16199	Sterimol/B2: 3.2688	Sterimol/B3: 4.13093
Sterimol/B4: 6.42337	Sterimol/L: 17.1157

Surface and Volume Properties
Accessible surface: 543.336	Positive charged surface: 300.357	Negative charged surface: 209.249	Volume: 283
Hydrophobic surface: 483.684	Hydrophilic surface: 59.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02164164
MAYBRIDGE-ZINC04300938