MMsINC Database Search


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MMsINC code: MMs02345126

Type: Neutral
Formula: C₁₇H₁₄N₃+

SMILES:

[nH+]1c2c3c(nccc3)ccc2n(c1)Cc1ccccc1

InChI:

InChI=1/C17H13N3/c1-2-5-13(6-3-1)11-20-12-19-17-14-7-4-10-18-15(14)8-9-16(17)20/h1-10,12H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3981 kcal/mol

Physical Properties
Molecular Weight: 260.32 g/mol	logS: -4.03064	SlogP: 3.3183	Reactive groups: 0

Topological Properties
Globularity: 0.10544	Sterimol/B1: 2.85064	Sterimol/B2: 3.86937	Sterimol/B3: 4.64034
Sterimol/B4: 5.41532	Sterimol/L: 15.3259

Surface and Volume Properties
Accessible surface: 490.451	Positive charged surface: 322.9	Negative charged surface: 167.551	Volume: 262.625
Hydrophobic surface: 408.408	Hydrophilic surface: 82.043

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

MMs02345127
NCID-ZINC01720137