MMsINC Database Search


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MMsINC code: MMs00043179

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

O(C)c1nccc(c1)C(=O)N

InChI:

InChI=1/C7H8N2O2/c1-11-6-4-5(7(8)10)2-3-9-6/h2-4H,1H3,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2079 kcal/mol

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -0.7405	SlogP: 0.1891	Reactive groups: 0

Topological Properties
Globularity: 0.0118831	Sterimol/B1: 2.37469	Sterimol/B2: 2.37541	Sterimol/B3: 3.55538
Sterimol/B4: 4.60202	Sterimol/L: 11.7243

Surface and Volume Properties
Accessible surface: 329.644	Positive charged surface: 242.204	Negative charged surface: 87.4398	Volume: 142.75
Hydrophobic surface: 201.745	Hydrophilic surface: 127.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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.