MMsINC Database Search


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MMsINC code: MMs02695249

Type: Neutral
Formula: C₂₁H₁₆FN₃O

SMILES:

Fc1ccccc1NC(c1ccc2c(nccc2)c1O)c1ncccc1

InChI:

InChI=1/C21H16FN3O/c22-16-7-1-2-8-17(16)25-20(18-9-3-4-12-23-18)15-11-10-14-6-5-13-24-19(14)21(15)26/h1-13,20,25-26H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.335 kcal/mol

Physical Properties
Molecular Weight: 345.377 g/mol	logS: -4.13349	SlogP: 4.7715	Reactive groups: 0

Topological Properties
Globularity: 0.154552	Sterimol/B1: 2.48206	Sterimol/B2: 3.42497	Sterimol/B3: 5.65454
Sterimol/B4: 7.64584	Sterimol/L: 16.0173

Surface and Volume Properties
Accessible surface: 583.214	Positive charged surface: 344.438	Negative charged surface: 232.902	Volume: 321.25
Hydrophobic surface: 522.297	Hydrophilic surface: 60.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.