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MMsINC code: MMs00488589

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

ONC(\C(=N/O)\c1ccccc1)(C)C

InChI:

InChI=1/C10H14N2O2/c1-10(2,12-14)9(11-13)8-6-4-3-5-7-8/h3-7,12-14H,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5873 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.65418	SlogP: 1.6223	Reactive groups: 0

Topological Properties
Globularity: 0.196911	Sterimol/B1: 2.07327	Sterimol/B2: 3.28909	Sterimol/B3: 4.85142
Sterimol/B4: 5.2673	Sterimol/L: 12.2111

Surface and Volume Properties
Accessible surface: 398.699	Positive charged surface: 249.738	Negative charged surface: 148.961	Volume: 192.875
Hydrophobic surface: 234.205	Hydrophilic surface: 164.494

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00488590
CHEMBLOCK-ZINC00050066