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ASINEX-ZINC00355703

MMsINC code: MMs00123483

Type: Tautomer
Formula: C₉H₁₀N₃+

SMILES:

[nH+]1ccn(c1)-c1ccccc1N

InChI:

InChI=1/C9H9N3/c10-8-3-1-2-4-9(8)12-6-5-11-7-12/h1-7H,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4619 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.2 g/mol	logS: -1.40346	SlogP: 0.8736	Reactive groups: 0

Topological Properties
Globularity: 0.0426085	Sterimol/B1: 2.46154	Sterimol/B2: 2.73872	Sterimol/B3: 3.61328
Sterimol/B4: 4.71306	Sterimol/L: 11.4139

Surface and Volume Properties
Accessible surface: 354.672	Positive charged surface: 275.947	Negative charged surface: 78.7244	Volume: 164.5
Hydrophobic surface: 203.777	Hydrophilic surface: 150.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00123482
ASINEX-ZINC00355703