MMsINC Database Search


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MMsINC code: MMs02172601

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)/C(=N\O)/N

InChI:

InChI=1/C10H14N2O4/c1-14-7-4-6(10(11)12-13)5-8(15-2)9(7)16-3/h4-5,13H,1-3H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.546 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -1.60336	SlogP: 0.8069	Reactive groups: 0

Topological Properties
Globularity: 0.0453966	Sterimol/B1: 2.29269	Sterimol/B2: 2.42443	Sterimol/B3: 3.0009
Sterimol/B4: 9.36412	Sterimol/L: 12.8399

Surface and Volume Properties
Accessible surface: 443.871	Positive charged surface: 359.402	Negative charged surface: 84.4688	Volume: 208.875
Hydrophobic surface: 294.43	Hydrophilic surface: 149.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.