MMsINC Database Search


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MMsINC code: MMs02898458

Type: Neutral
Formula: C₁₈H₁₄F₂N₂O₃

SMILES:

Fc1cc(F)ccc1-n1nc(-c2cc3OCCOc3cc2)c(c1)CO

InChI:

InChI=1/C18H14F2N2O3/c19-13-2-3-15(14(20)8-13)22-9-12(10-23)18(21-22)11-1-4-16-17(7-11)25-6-5-24-16/h1-4,7-9,23H,5-6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8061 kcal/mol

Physical Properties
Molecular Weight: 344.317 g/mol	logS: -4.54455	SlogP: 3.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0203499	Sterimol/B1: 2.19941	Sterimol/B2: 3.62553	Sterimol/B3: 4.88899
Sterimol/B4: 6.61381	Sterimol/L: 17.1409

Surface and Volume Properties
Accessible surface: 556.047	Positive charged surface: 330.918	Negative charged surface: 225.129	Volume: 297.375
Hydrophobic surface: 447.905	Hydrophilic surface: 108.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.