MMsINC Database Search


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MMsINC code: MMs02195581

Type: Tautomer
Formula: C₂₀H₁₇FN₂O₃

SMILES:

Fc1cc(OC)ccc1/C(=N\NC(=O)c1cc2c(cc1O)cccc2)/C

InChI:

InChI=1/C20H17FN2O3/c1-12(16-8-7-15(26-2)11-18(16)21)22-23-20(25)17-9-13-5-3-4-6-14(13)10-19(17)24/h3-11,24H,1-2H3,(H,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.407 kcal/mol

Physical Properties
Molecular Weight: 352.365 g/mol	logS: -5.7056	SlogP: 3.8471	Reactive groups: 0

Topological Properties
Globularity: 0.00357885	Sterimol/B1: 2.18631	Sterimol/B2: 2.45604	Sterimol/B3: 2.51962
Sterimol/B4: 7.34287	Sterimol/L: 20.3425

Surface and Volume Properties
Accessible surface: 604.979	Positive charged surface: 354.371	Negative charged surface: 239.988	Volume: 323.375
Hydrophobic surface: 503.696	Hydrophilic surface: 101.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs02195580
NANOSIN-ZINC01507816