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MMsINC code: MMs00488590

Type: Tautomer
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)=120.188 kcal/mol

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

Topological Properties
Globularity: 0.114702	Sterimol/B1: 2.33822	Sterimol/B2: 2.71477	Sterimol/B3: 4.88093
Sterimol/B4: 5.78992	Sterimol/L: 12.2771

Surface and Volume Properties
Accessible surface: 392.216	Positive charged surface: 247.771	Negative charged surface: 144.445	Volume: 191.125
Hydrophobic surface: 236.147	Hydrophilic surface: 156.069

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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Parent related molecule:

MMs00488589
CHEMBLOCK-ZINC00050066