MMsINC Database Search


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MMsINC code: MMs03674717

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

Oc1ccccc1/C(=N\O)/N

InChI:

InChI=1/C7H8N2O2/c8-7(9-11)5-3-1-2-4-6(5)10/h1-4,10-11H,(H2,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4832 kcal/mol

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -1.09027	SlogP: 0.4867	Reactive groups: 0

Topological Properties
Globularity: 0.00632795	Sterimol/B1: 2.10059	Sterimol/B2: 2.21701	Sterimol/B3: 2.60725
Sterimol/B4: 5.14946	Sterimol/L: 10.7411

Surface and Volume Properties
Accessible surface: 327.516	Positive charged surface: 199.302	Negative charged surface: 128.213	Volume: 139.125
Hydrophobic surface: 162.728	Hydrophilic surface: 164.788

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.