MMsINC Database Search


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MMsINC code: MMs03787095

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC(=O)CCC\C(=N\O)\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O3/c16-13(17)7-3-6-12(15-18)10-8-14-11-5-2-1-4-9(10)11/h1-2,4-5,8,14,18H,3,6-7H2,(H,16,17)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2283 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.75636	SlogP: 2.6011	Reactive groups: 0

Topological Properties
Globularity: 0.06319	Sterimol/B1: 3.18088	Sterimol/B2: 3.78546	Sterimol/B3: 4.11248
Sterimol/B4: 5.49291	Sterimol/L: 15.2663

Surface and Volume Properties
Accessible surface: 471.105	Positive charged surface: 278.376	Negative charged surface: 187.231	Volume: 232.375
Hydrophobic surface: 263.744	Hydrophilic surface: 207.361

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03787096
PUBCHEM-ZINC06536155