MMsINC Database Search


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MMsINC code: MMs01302430

Type: Neutral
Formula: C₁₆H₁₂N₅+

SMILES:

[N+](=Nc1nc(cc(n1)-c1ccccc1)-c1ccccc1)=N

InChI:

InChI=1/C16H12N5/c17-21-20-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11,17H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1255 kcal/mol

Physical Properties
Molecular Weight: 274.307 g/mol	logS: -5.85109	SlogP: 3.99247	Reactive groups: 0

Topological Properties
Globularity: 0.00143847	Sterimol/B1: 2.14138	Sterimol/B2: 2.18628	Sterimol/B3: 3.14067
Sterimol/B4: 8.66519	Sterimol/L: 14.8831

Surface and Volume Properties
Accessible surface: 515.535	Positive charged surface: 246.557	Negative charged surface: 257.907	Volume: 264.375
Hydrophobic surface: 376.632	Hydrophilic surface: 138.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.