MMsINC Database Search


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MMsINC code: MMs03448871

Type: Ionized
Formula: C₁₈H₁₉FN₃O₃-

SMILES:

Fc1cc2c(N(C=C(C(=O)[O-])C2=O)C2CC2)c(N)c1N1CC(CC1)C

InChI:

InChI=1/C18H20FN3O3/c1-9-4-5-21(7-9)16-13(19)6-11-15(14(16)20)22(10-2-3-10)8-12(17(11)23)18(24)25/h6,8-10H,2-5,7,20H2,1H3,(H,24,25)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.16 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -3.55429	SlogP: 1.053	Reactive groups: 1

Topological Properties
Globularity: 0.0857674	Sterimol/B1: 2.54529	Sterimol/B2: 4.57779	Sterimol/B3: 5.09526
Sterimol/B4: 5.74382	Sterimol/L: 16.2591

Surface and Volume Properties
Accessible surface: 563.545	Positive charged surface: 357.554	Negative charged surface: 205.991	Volume: 314.375
Hydrophobic surface: 353.558	Hydrophilic surface: 209.987

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

MMs03448870
PUBCHEM-ZINC05930059