MMsINC Database Search


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MMsINC code: MMs00046660

Type: Neutral
Formula: C₉H₁₀N₃+

SMILES:

[n+]1(N)c2c(ccc1N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7285 kcal/mol

Physical Properties
Molecular Weight: 160.2 g/mol	logS: -1.9611	SlogP: 0.4233	Reactive groups: 0

Topological Properties
Globularity: 1.66399e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09816	Sterimol/B3: 4.18168
Sterimol/B4: 4.33992	Sterimol/L: 10.7945

Surface and Volume Properties
Accessible surface: 340.393	Positive charged surface: 199.013	Negative charged surface: 135.845	Volume: 159.875
Hydrophobic surface: 222.366	Hydrophilic surface: 118.027

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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Ions/Tautomers related molecules: no related molecules available.