MMsINC Database Search


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MMsINC code: MMs03628365

Type: Neutral
Formula: C₅H₇N₃O

SMILES:

[O-][n+]1ccc(NN)cc1

InChI:

InChI=1/C5H7N3O/c6-7-5-1-3-8(9)4-2-5/h1-4,7H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9468 kcal/mol

Physical Properties
Molecular Weight: 125.131 g/mol	logS: -0.16084	SlogP: -0.3944	Reactive groups: 0

Topological Properties
Globularity: 0.00706684	Sterimol/B1: 2.12698	Sterimol/B2: 2.18165	Sterimol/B3: 2.5208
Sterimol/B4: 5.09793	Sterimol/L: 10.3906

Surface and Volume Properties
Accessible surface: 290.08	Positive charged surface: 153.631	Negative charged surface: 136.449	Volume: 116.25
Hydrophobic surface: 155.537	Hydrophilic surface: 134.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.