MMsINC Database Search


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MMsINC code: MMs01680236

Type: Neutral
Formula: C₁₇H₁₅N₄+

SMILES:

[nH+]1c2c([nH]c1-c1cn(nc1-c1ccccc1)C)cccc2

InChI:

InChI=1/C17H14N4/c1-21-11-13(16(20-21)12-7-3-2-4-8-12)17-18-14-9-5-6-10-15(14)19-17/h2-11H,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5182 kcal/mol

Physical Properties
Molecular Weight: 275.335 g/mol	logS: -5.19108	SlogP: 3.4087	Reactive groups: 0

Topological Properties
Globularity: 0.0731024	Sterimol/B1: 2.48555	Sterimol/B2: 3.0672	Sterimol/B3: 3.68764
Sterimol/B4: 9.73822	Sterimol/L: 13.5066

Surface and Volume Properties
Accessible surface: 522.951	Positive charged surface: 336.249	Negative charged surface: 186.703	Volume: 272.875
Hydrophobic surface: 439.273	Hydrophilic surface: 83.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01680237
ENAMINE-ZINC06589187