MMsINC Database Search


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MMsINC code: MMs00446455

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O(CC)C(=O)Nc1ncccc1

InChI:

InChI=1/C8H10N2O2/c1-2-12-8(11)10-7-5-3-4-6-9-7/h3-6H,2H2,1H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.88044 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.04412	SlogP: 1.65	Reactive groups: 0

Topological Properties
Globularity: 0.013675	Sterimol/B1: 2.37897	Sterimol/B2: 2.43205	Sterimol/B3: 3.57865
Sterimol/B4: 4.22931	Sterimol/L: 13.329

Surface and Volume Properties
Accessible surface: 375.552	Positive charged surface: 265.326	Negative charged surface: 110.226	Volume: 161
Hydrophobic surface: 273.106	Hydrophilic surface: 102.446

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.