MMsINC Database Search


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MMsINC code: MMs02329429

Type: Neutral
Formula: C₈H₇N₃O₂

SMILES:

O=C1NC(=[N+]([O-])c2c1cccc2)N

InChI:

InChI=1/C8H7N3O2/c9-8-10-7(12)5-3-1-2-4-6(5)11(8)13/h1-4H,(H3,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.873 kcal/mol

Physical Properties
Molecular Weight: 177.163 g/mol	logS: -2.47195	SlogP: -0.1135	Reactive groups: 0

Topological Properties
Globularity: 1.604e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09841	Sterimol/B3: 4.37969
Sterimol/B4: 4.49685	Sterimol/L: 10.7551

Surface and Volume Properties
Accessible surface: 335.454	Positive charged surface: 185.676	Negative charged surface: 149.778	Volume: 154.25
Hydrophobic surface: 154.668	Hydrophilic surface: 180.786

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.