MMsINC Database Search


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MMsINC code: MMs02390479

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

[N+](=NC(c1ccc(cc1)-c1ccccc1)c1ccccc1)=[N-]

InChI:

InChI=1/C19H15N3/c20-22-21-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7144 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -5.71884	SlogP: 5.8488	Reactive groups: 1

Topological Properties
Globularity: 0.150371	Sterimol/B1: 3.6281	Sterimol/B2: 3.87731	Sterimol/B3: 4.54065
Sterimol/B4: 6.71338	Sterimol/L: 15.2867

Surface and Volume Properties
Accessible surface: 539.93	Positive charged surface: 240.082	Negative charged surface: 288.776	Volume: 289.375
Hydrophobic surface: 459.485	Hydrophilic surface: 80.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.