MMsINC Database Search


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MMsINC code: MMs00020761

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O(C)c1ccc(cc1N)C(=O)N

InChI:

InChI=1/C8H10N2O2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0484 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.40826	SlogP: 0.3763	Reactive groups: 0

Topological Properties
Globularity: 0.011393	Sterimol/B1: 2.31839	Sterimol/B2: 2.37353	Sterimol/B3: 2.37559
Sterimol/B4: 5.87498	Sterimol/L: 11.7706

Surface and Volume Properties
Accessible surface: 354.947	Positive charged surface: 252.518	Negative charged surface: 102.429	Volume: 157.5
Hydrophobic surface: 189.087	Hydrophilic surface: 165.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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.