MMsINC Database Search


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MMsINC code: MMs01738653

Type: Neutral
Formula: C₁₅H₁₁N₄+

SMILES:

[nH+]1c2c3c(nccc3)ccc2[nH]c1-c1cccnc1

InChI:

InChI=1/C15H10N4/c1-3-10(9-16-7-1)15-18-13-6-5-12-11(14(13)19-15)4-2-8-17-12/h1-9H,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3419 kcal/mol

Physical Properties
Molecular Weight: 247.281 g/mol	logS: -3.79625	SlogP: 2.5922	Reactive groups: 0

Topological Properties
Globularity: 0.0119496	Sterimol/B1: 2.15306	Sterimol/B2: 3.05868	Sterimol/B3: 3.20065
Sterimol/B4: 6.37091	Sterimol/L: 15.348

Surface and Volume Properties
Accessible surface: 457.004	Positive charged surface: 311.085	Negative charged surface: 145.918	Volume: 237.75
Hydrophobic surface: 359.812	Hydrophilic surface: 97.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01738654
IBS-ZINC00492569