MMsINC Database Search


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MMsINC code: MMs00046659

Type: Neutral
Formula: C₉H₁₀N₃+

SMILES:

[n+]1(N)ccc2c(cccc2)c1N

InChI:

InChI=1/C9H9N3/c10-9-8-4-2-1-3-7(8)5-6-12(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)=91.8649 kcal/mol

Physical Properties
Molecular Weight: 160.2 g/mol	logS: -1.9923	SlogP: 0.4233	Reactive groups: 0

Topological Properties
Globularity: 1.05061e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09914	Sterimol/B3: 4.2138
Sterimol/B4: 4.2928	Sterimol/L: 10.8771

Surface and Volume Properties
Accessible surface: 340.5	Positive charged surface: 212.137	Negative charged surface: 117.291	Volume: 160.125
Hydrophobic surface: 209.717	Hydrophilic surface: 130.783

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.