MMsINC Database Search


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MMsINC code: MMs00006437

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

O(C(=O)c1ccc(nc1)N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0175 kcal/mol

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -0.54061	SlogP: 0.4504	Reactive groups: 0

Topological Properties
Globularity: 0.0100946	Sterimol/B1: 2.374	Sterimol/B2: 2.37599	Sterimol/B3: 3.1344
Sterimol/B4: 4.07301	Sterimol/L: 11.7663

Surface and Volume Properties
Accessible surface: 340.331	Positive charged surface: 252.967	Negative charged surface: 87.3645	Volume: 141.75
Hydrophobic surface: 208.432	Hydrophilic surface: 131.899

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.