MMsINC Database Search


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MMsINC code: MMs03946939

Type: Neutral
Formula: C₁₆H₁₅N₈+

SMILES:

[n+]1(cc[nH]c1)-c1nc(nc(n1)-n1ccnc1)N(C)c1ccccc1

InChI:

InChI=1/C16H14N8/c1-22(13-5-3-2-4-6-13)14-19-15(23-9-7-17-11-23)21-16(20-14)24-10-8-18-12-24/h2-12H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0271 kcal/mol

Physical Properties
Molecular Weight: 319.352 g/mol	logS: -4.62648	SlogP: 1.43	Reactive groups: 0

Topological Properties
Globularity: 0.0486257	Sterimol/B1: 1.969	Sterimol/B2: 3.12084	Sterimol/B3: 3.77208
Sterimol/B4: 10.4794	Sterimol/L: 15.7265

Surface and Volume Properties
Accessible surface: 559.716	Positive charged surface: 439.939	Negative charged surface: 119.776	Volume: 302.25
Hydrophobic surface: 375.671	Hydrophilic surface: 184.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.