MMsINC Database Search


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MMsINC code: MMs01028756

Type: Neutral
Formula: C₂₃H₁₅F₂N₃O

SMILES:

Fc1ccc(cc1)-c1nc(nc-2c1COc1c-2cccc1)Nc1ccc(F)cc1

InChI:

InChI=1/C23H15F2N3O/c24-15-7-5-14(6-8-15)21-19-13-29-20-4-2-1-3-18(20)22(19)28-23(27-21)26-17-11-9-16(25)10-12-17/h1-12H,13H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3246 kcal/mol

Physical Properties
Molecular Weight: 387.389 g/mol	logS: -8.0629	SlogP: 5.9912	Reactive groups: 0

Topological Properties
Globularity: 0.0413253	Sterimol/B1: 2.94985	Sterimol/B2: 2.98014	Sterimol/B3: 3.07003
Sterimol/B4: 9.98625	Sterimol/L: 16.7543

Surface and Volume Properties
Accessible surface: 609.642	Positive charged surface: 313.888	Negative charged surface: 289.207	Volume: 348.125
Hydrophobic surface: 535.286	Hydrophilic surface: 74.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.