MMsINC Database Search


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MMsINC code: MMs00124424

Type: Ionized
Formula: C₁₄H₉FN₃O₄-

SMILES:

Fc1cc2c(cc1)C(=O)N(C(Cc1nc[nH]c1)C(=O)[O-])C2=O

InChI:

InChI=1/C14H10FN3O4/c15-7-1-2-9-10(3-7)13(20)18(12(9)19)11(14(21)22)4-8-5-16-6-17-8/h1-3,5-6,11H,4H2,(H,16,17)(H,21,22)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0579 kcal/mol

Physical Properties
Molecular Weight: 302.241 g/mol	logS: -3.07251	SlogP: -0.49403	Reactive groups: 0

Topological Properties
Globularity: 0.178985	Sterimol/B1: 2.92525	Sterimol/B2: 4.72124	Sterimol/B3: 4.75606
Sterimol/B4: 5.62438	Sterimol/L: 12.122

Surface and Volume Properties
Accessible surface: 474.684	Positive charged surface: 249.842	Negative charged surface: 224.842	Volume: 248.25
Hydrophobic surface: 284.239	Hydrophilic surface: 190.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00124423
ASINEX-ZINC00362515