MMsINC Database Search


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MMsINC code: MMs01188920

Type: Ionized
Formula: C₁₈H₁₅FN₃O₃-

SMILES:

Fc1ccccc1C(=O)NC(C)c1nc2cc(ccc2n1C)C(=O)[O-]

InChI:

InChI=1/C18H16FN3O3/c1-10(20-17(23)12-5-3-4-6-13(12)19)16-21-14-9-11(18(24)25)7-8-15(14)22(16)2/h3-10H,1-2H3,(H,20,23)(H,24,25)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6363 kcal/mol

Physical Properties
Molecular Weight: 340.334 g/mol	logS: -4.29648	SlogP: 2.0216	Reactive groups: 0

Topological Properties
Globularity: 0.0760335	Sterimol/B1: 2.23715	Sterimol/B2: 2.76974	Sterimol/B3: 5.42476
Sterimol/B4: 8.17881	Sterimol/L: 16.3086

Surface and Volume Properties
Accessible surface: 585.153	Positive charged surface: 302.51	Negative charged surface: 282.643	Volume: 308.875
Hydrophobic surface: 426.712	Hydrophilic surface: 158.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01188919
COMGENEX-ZINC06696972