MMsINC Database Search


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MMsINC code: MMs02426577

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

[nH]1cccc1N=Nc1ccccc1

InChI:

InChI=1/C10H9N3/c1-2-5-9(6-3-1)12-13-10-7-4-8-11-10/h1-8,11H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.561 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.03216	SlogP: 3.4301	Reactive groups: 0

Topological Properties
Globularity: 6.67453e-07	Sterimol/B1: 2.0971	Sterimol/B2: 2.10013	Sterimol/B3: 3.55643
Sterimol/B4: 4.0715	Sterimol/L: 13.4705

Surface and Volume Properties
Accessible surface: 390.994	Positive charged surface: 198.794	Negative charged surface: 192.201	Volume: 173.25
Hydrophobic surface: 340.783	Hydrophilic surface: 50.211

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