MMsINC Database Search


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MMsINC code: MMs02192861

Type: Neutral
Formula: C₂₁H₁₆N₃+

SMILES:

[nH+]1c-2n(c3c1cccc3)C(=Nc1c-2cccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H15N3/c1-14-10-12-15(13-11-14)20-22-17-7-3-2-6-16(17)21-23-18-8-4-5-9-19(18)24(20)21/h2-13H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8663 kcal/mol

Physical Properties
Molecular Weight: 310.38 g/mol	logS: -7.26212	SlogP: 4.37082	Reactive groups: 0

Topological Properties
Globularity: 0.055652	Sterimol/B1: 3.49375	Sterimol/B2: 3.64517	Sterimol/B3: 3.97023
Sterimol/B4: 8.56964	Sterimol/L: 15.1479

Surface and Volume Properties
Accessible surface: 553.641	Positive charged surface: 331.273	Negative charged surface: 222.368	Volume: 311.5
Hydrophobic surface: 502.136	Hydrophilic surface: 51.505

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02192862
NANOSIN-ZINC00580087