MMsINC Database Search


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MMsINC code: MMs02208741

Type: Neutral
Formula: C₈H₈N₂O₃

SMILES:

O=C(Nc1ccccc1)C(=O)NO

InChI:

InChI=1/C8H8N2O3/c11-7(8(12)10-13)9-6-4-2-1-3-5-6/h1-5,13H,(H,9,11)(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7536 kcal/mol

Physical Properties
Molecular Weight: 180.163 g/mol	logS: -1.66892	SlogP: 0.1305	Reactive groups: 0

Topological Properties
Globularity: 0.015526	Sterimol/B1: 2.27792	Sterimol/B2: 2.52406	Sterimol/B3: 3.42519
Sterimol/B4: 4.32102	Sterimol/L: 13.1864

Surface and Volume Properties
Accessible surface: 366.488	Positive charged surface: 201.17	Negative charged surface: 165.317	Volume: 158.25
Hydrophobic surface: 188.239	Hydrophilic surface: 178.249

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.