MMsINC Database Search


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MMsINC code: MMs03084721

Type: Neutral
Formula: C₇H₈N₂O₃

SMILES:

Oc1cc(ccc1O)/C(=N\O)/N

InChI:

InChI=1/C7H8N2O3/c8-7(9-12)4-1-2-5(10)6(11)3-4/h1-3,10-12H,(H2,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5173 kcal/mol

Physical Properties
Molecular Weight: 168.152 g/mol	logS: -0.72832	SlogP: 0.1923	Reactive groups: 0

Topological Properties
Globularity: 0.00810481	Sterimol/B1: 2.097	Sterimol/B2: 2.26564	Sterimol/B3: 2.50169
Sterimol/B4: 5.267	Sterimol/L: 11.1736

Surface and Volume Properties
Accessible surface: 342.512	Positive charged surface: 210.55	Negative charged surface: 131.962	Volume: 146.5
Hydrophobic surface: 115.403	Hydrophilic surface: 227.109

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.