MMsINC Database Search


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MMsINC code: MMs03483546

Type: Neutral
Formula: C₉H₁₀N₃O+

SMILES:

O=C(N)c1[n+](c2c([nH]1)cccc2)C

InChI:

InChI=1/C9H9N3O/c1-12-7-5-3-2-4-6(7)11-9(12)8(10)13/h2-5H,1H3,(H2,10,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.529 kcal/mol

Physical Properties
Molecular Weight: 176.199 g/mol	logS: -1.75814	SlogP: 0.4505	Reactive groups: 0

Topological Properties
Globularity: 0.0113331	Sterimol/B1: 2.09864	Sterimol/B2: 2.1038	Sterimol/B3: 2.51278
Sterimol/B4: 6.47339	Sterimol/L: 11.3684

Surface and Volume Properties
Accessible surface: 358.265	Positive charged surface: 251.33	Negative charged surface: 106.935	Volume: 166.625
Hydrophobic surface: 196.166	Hydrophilic surface: 162.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.