MMsINC Database Search


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MMsINC code: MMs03142386

Type: Ionized
Formula: C₁₆H₁₅FN₃O₂-

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C16H16FN3O2/c17-13-5-1-2-6-14(13)19-8-10-20(11-9-19)15-12(16(21)22)4-3-7-18-15/h1-7H,8-11H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.569 kcal/mol

Physical Properties
Molecular Weight: 300.313 g/mol	logS: -2.76083	SlogP: 0.9108	Reactive groups: 0

Topological Properties
Globularity: 0.039527	Sterimol/B1: 3.32494	Sterimol/B2: 3.51635	Sterimol/B3: 3.81229
Sterimol/B4: 5.32618	Sterimol/L: 16.1695

Surface and Volume Properties
Accessible surface: 506.687	Positive charged surface: 317.1	Negative charged surface: 189.587	Volume: 275.875
Hydrophobic surface: 404.134	Hydrophilic surface: 102.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03142385
PUBCHEM-ZINC04618609