MMsINC Database Search


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MMsINC code: MMs02147221

Type: Neutral
Formula: C₁₆H₁₃N₄+

SMILES:

[nH+]1c2c(n3c1N=C(N)C=C3c1ccccc1)cccc2

InChI:

InChI=1/C16H12N4/c17-15-10-14(11-6-2-1-3-7-11)20-13-9-5-4-8-12(13)18-16(20)19-15/h1-10H,(H2,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.65389 kcal/mol

Physical Properties
Molecular Weight: 261.308 g/mol	logS: -5.1669	SlogP: 2.16419	Reactive groups: 0

Topological Properties
Globularity: 0.110903	Sterimol/B1: 3.64748	Sterimol/B2: 3.64949	Sterimol/B3: 4.14349
Sterimol/B4: 7.95694	Sterimol/L: 12.518

Surface and Volume Properties
Accessible surface: 483.612	Positive charged surface: 308.605	Negative charged surface: 175.006	Volume: 255.25
Hydrophobic surface: 334.188	Hydrophilic surface: 149.424

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02147222
MAYBRIDGE-ZINC00173700