MMsINC Database Search


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MMsINC code: MMs01185360

Type: Ionized
Formula: C₁₈H₁₅FN₃O₃-

SMILES:

Fc1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC)C(=O)[O-]

InChI:

InChI=1/C18H16FN3O3/c1-2-22-15-7-6-12(18(24)25)9-14(15)21-16(22)10-20-17(23)11-4-3-5-13(19)8-11/h3-9H,2,10H2,1H3,(H,20,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.238 kcal/mol

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

Topological Properties
Globularity: 0.0294908	Sterimol/B1: 2.06701	Sterimol/B2: 2.54506	Sterimol/B3: 3.86695
Sterimol/B4: 9.73498	Sterimol/L: 16.6818

Surface and Volume Properties
Accessible surface: 581.476	Positive charged surface: 300.38	Negative charged surface: 281.096	Volume: 308.125
Hydrophobic surface: 407.441	Hydrophilic surface: 174.035

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:

MMs01185359
COMGENEX-ZINC06690105