MMsINC Database Search


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MMsINC code: MMs00504633

Type: Ionized
Formula: C₁₈H₁₂FN₂O₃-

SMILES:

Fc1ccc(cc1)\C=C\1/C(=NN(C/1=O)c1cc(ccc1)C(=O)[O-])C

InChI:

InChI=1/C18H13FN2O3/c1-11-16(9-12-5-7-14(19)8-6-12)17(22)21(20-11)15-4-2-3-13(10-15)18(23)24/h2-10H,1H3,(H,23,24)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.638 kcal/mol

Physical Properties
Molecular Weight: 323.303 g/mol	logS: -4.98336	SlogP: 1.9953	Reactive groups: 0

Topological Properties
Globularity: 0.0424894	Sterimol/B1: 3.03744	Sterimol/B2: 3.63623	Sterimol/B3: 3.65426
Sterimol/B4: 6.20321	Sterimol/L: 17.4782

Surface and Volume Properties
Accessible surface: 545.149	Positive charged surface: 264.34	Negative charged surface: 280.81	Volume: 293.125
Hydrophobic surface: 402.003	Hydrophilic surface: 143.146

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00504632
CHEMBLOCK-ZINC00447844