MMsINC Database Search


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MMsINC code: MMs01957253

Type: Ionized
Formula: C₁₅H₁₃FN₅O-

SMILES:

Fc1ccc(cc1)COc1ccccc1CNc1nnn[n-]1

InChI:

InChI=1/C15H13FN5O/c16-13-7-5-11(6-8-13)10-22-14-4-2-1-3-12(14)9-17-15-18-20-21-19-15/h1-8H,9-10H2,(H-,17,18,19,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2422 kcal/mol

Physical Properties
Molecular Weight: 298.301 g/mol	logS: -3.63921	SlogP: 2.6918	Reactive groups: 0

Topological Properties
Globularity: 0.118104	Sterimol/B1: 3.36481	Sterimol/B2: 3.7415	Sterimol/B3: 3.74309
Sterimol/B4: 9.54032	Sterimol/L: 13.6781

Surface and Volume Properties
Accessible surface: 544.283	Positive charged surface: 254.676	Negative charged surface: 289.606	Volume: 270.625
Hydrophobic surface: 386.916	Hydrophilic surface: 157.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs01957252
IBS-ZINC05998367