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MMsINC code: MMs03628819

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

OC(=O)C(N)(C)c1ncccc1

InChI:

InChI=1/C8H10N2O2/c1-8(9,7(11)12)6-4-2-3-5-10-6/h2-5H,9H2,1H3,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9141 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.26763	SlogP: 0.6516	Reactive groups: 0

Topological Properties
Globularity: 0.194411	Sterimol/B1: 2.0775	Sterimol/B2: 3.48593	Sterimol/B3: 3.74774
Sterimol/B4: 5.20791	Sterimol/L: 10.4208

Surface and Volume Properties
Accessible surface: 345.906	Positive charged surface: 226.764	Negative charged surface: 119.142	Volume: 157.25
Hydrophobic surface: 198.023	Hydrophilic surface: 147.883

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03628820
PUBCHEM-ZINC06235565