MMsINC Database Search


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MMsINC code: MMs02102381

Type: Neutral
Formula: C₁₈H₁₃FN₂O₃

SMILES:

Fc1ccc(OCc2nc(ccn2)-c2cc3OCOc3cc2)cc1

InChI:

InChI=1/C18H13FN2O3/c19-13-2-4-14(5-3-13)22-10-18-20-8-7-15(21-18)12-1-6-16-17(9-12)24-11-23-16/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0303 kcal/mol

Physical Properties
Molecular Weight: 324.311 g/mol	logS: -4.5831	SlogP: 3.8568	Reactive groups: 0

Topological Properties
Globularity: 0.0481601	Sterimol/B1: 2.46233	Sterimol/B2: 4.83458	Sterimol/B3: 4.97056
Sterimol/B4: 6.65375	Sterimol/L: 16.8148

Surface and Volume Properties
Accessible surface: 563.026	Positive charged surface: 336.771	Negative charged surface: 221.144	Volume: 289.875
Hydrophobic surface: 461.296	Hydrophilic surface: 101.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.