MMsINC Database Search


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MMsINC code: MMs03787096

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C([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)/p-1/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3907 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.01681	SlogP: 1.2664	Reactive groups: 0

Topological Properties
Globularity: 0.044748	Sterimol/B1: 3.31724	Sterimol/B2: 3.64239	Sterimol/B3: 4.04394
Sterimol/B4: 5.47397	Sterimol/L: 15.385

Surface and Volume Properties
Accessible surface: 468.67	Positive charged surface: 252.375	Negative charged surface: 210.825	Volume: 231.125
Hydrophobic surface: 265.7	Hydrophilic surface: 202.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03787095
PUBCHEM-ZINC06536155