MMsINC Database Search


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MMsINC code: MMs00356912

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O=C([O-])c1cc2n(CC)c([n+](c2cc1C(=O)[O-])CC)C

InChI:

InChI=1/C14H16N2O4/c1-4-15-8(3)16(5-2)12-7-10(14(19)20)9(13(17)18)6-11(12)15/h6-7H,4-5H2,1-3H3,(H-,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5984 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.67462	SlogP: -0.46318	Reactive groups: 0

Topological Properties
Globularity: 0.0896772	Sterimol/B1: 2.47978	Sterimol/B2: 2.50244	Sterimol/B3: 3.72983
Sterimol/B4: 9.00018	Sterimol/L: 11.8698

Surface and Volume Properties
Accessible surface: 482.121	Positive charged surface: 258.225	Negative charged surface: 223.897	Volume: 257.25
Hydrophobic surface: 246.781	Hydrophilic surface: 235.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00356911
ASINEX-ZINC04635973