MMsINC Database Search


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MMsINC code: MMs01856067

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)-c1onc(n1)-c1ccc(nc1OC)-c1ccc(cc1)C

InChI:

InChI=1/C21H16FN3O2/c1-13-3-5-14(6-4-13)18-12-11-17(21(23-18)26-2)19-24-20(27-25-19)15-7-9-16(22)10-8-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.008 kcal/mol

Physical Properties
Molecular Weight: 361.376 g/mol	logS: -8.30515	SlogP: 4.92172	Reactive groups: 0

Topological Properties
Globularity: 0.00274703	Sterimol/B1: 2.37987	Sterimol/B2: 2.51222	Sterimol/B3: 3.6048
Sterimol/B4: 7.13518	Sterimol/L: 20.6348

Surface and Volume Properties
Accessible surface: 634.642	Positive charged surface: 352.631	Negative charged surface: 276.7	Volume: 337
Hydrophobic surface: 566.186	Hydrophilic surface: 68.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.