MMsINC Database Search


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MMsINC code: MMs02372652

Type: Ionized
Formula: C₁₆H₁₁FN₃O₂-

SMILES:

Fc1ccc(cc1)CNc1nc2c(nc1C(=O)[O-])cccc2

InChI:

InChI=1/C16H12FN3O2/c17-11-7-5-10(6-8-11)9-18-15-14(16(21)22)19-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5475 kcal/mol

Physical Properties
Molecular Weight: 296.281 g/mol	logS: -3.23745	SlogP: 2.0109	Reactive groups: 0

Topological Properties
Globularity: 0.0535812	Sterimol/B1: 3.64306	Sterimol/B2: 3.64323	Sterimol/B3: 3.76365
Sterimol/B4: 6.33674	Sterimol/L: 16.5869

Surface and Volume Properties
Accessible surface: 518.62	Positive charged surface: 268.66	Negative charged surface: 249.96	Volume: 263.75
Hydrophobic surface: 390.188	Hydrophilic surface: 128.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02372651
NCID-ZINC01857767