MMsINC Database Search


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MMsINC code: MMs01976482

Type: Ionized
Formula: C₁₂H₁₁N₂O₃-

SMILES:

O=C1c2cc(N(C)C)ccc2NC=C1C(=O)[O-]

InChI:

InChI=1/C12H12N2O3/c1-14(2)7-3-4-10-8(5-7)11(15)9(6-13-10)12(16)17/h3-6H,1-2H3,(H,13,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0017 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -2.10095	SlogP: -0.0054	Reactive groups: 1

Topological Properties
Globularity: 0.0179455	Sterimol/B1: 2.62502	Sterimol/B2: 2.7389	Sterimol/B3: 4.06208
Sterimol/B4: 4.61532	Sterimol/L: 13.8178

Surface and Volume Properties
Accessible surface: 425.442	Positive charged surface: 262.564	Negative charged surface: 162.878	Volume: 212.5
Hydrophobic surface: 271.518	Hydrophilic surface: 153.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01976481
IFLAB-ZINC00151625