MMsINC Database Search


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MMsINC code: MMs01955405

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

Oc1cc(ccc1)\C=N\Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H12N2O3/c17-13-3-1-2-10(8-13)9-15-16-12-6-4-11(5-7-12)14(18)19/h1-9,16-17H,(H,18,19)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2017 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -2.87481	SlogP: 1.2017	Reactive groups: 0

Topological Properties
Globularity: 1.91585e-08	Sterimol/B1: 2.0976	Sterimol/B2: 2.09821	Sterimol/B3: 2.5721
Sterimol/B4: 5.83612	Sterimol/L: 17.2074

Surface and Volume Properties
Accessible surface: 482.397	Positive charged surface: 246.251	Negative charged surface: 236.146	Volume: 239.125
Hydrophobic surface: 305.32	Hydrophilic surface: 177.077

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

search links for this molecule:

Parent related molecule:

MMs01955404
IBS-ZINC05552611