MMsINC Database Search


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MMsINC code: MMs00708940

Type: Neutral
Formula: C₂₁H₁₆FN₃O₃

SMILES:

Fc1ccccc1-c1onc(n1)-c1ccc(nc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C21H16FN3O3/c1-26-14-9-7-13(8-10-14)18-12-11-16(20(23-18)27-2)19-24-21(28-25-19)15-5-3-4-6-17(15)22/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.575 kcal/mol

Physical Properties
Molecular Weight: 377.375 g/mol	logS: -7.88161	SlogP: 4.6219	Reactive groups: 0

Topological Properties
Globularity: 0.00260295	Sterimol/B1: 2.37639	Sterimol/B2: 2.37938	Sterimol/B3: 3.12227
Sterimol/B4: 8.02979	Sterimol/L: 21.2841

Surface and Volume Properties
Accessible surface: 640.407	Positive charged surface: 397.73	Negative charged surface: 237.268	Volume: 345.125
Hydrophobic surface: 562.213	Hydrophilic surface: 78.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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.