MMsINC Database Search


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MMsINC code: MMs03279463

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

Oc1cc(ccc1O)\C=N\NC(OCC)=O

InChI:

InChI=1/C10H12N2O4/c1-2-16-10(15)12-11-6-7-3-4-8(13)9(14)5-7/h3-6,13-14H,2H2,1H3,(H,12,15)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8507 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.45038	SlogP: 1.1778	Reactive groups: 0

Topological Properties
Globularity: 0.011312	Sterimol/B1: 2.39406	Sterimol/B2: 2.41003	Sterimol/B3: 2.4184
Sterimol/B4: 6.02958	Sterimol/L: 14.3055

Surface and Volume Properties
Accessible surface: 462.172	Positive charged surface: 308.288	Negative charged surface: 153.884	Volume: 204
Hydrophobic surface: 240.984	Hydrophilic surface: 221.188

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: no related molecules available.