MMsINC Database Search


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MMsINC code: MMs01240125

Type: Neutral
Formula: C₂₁H₁₈FN₃

SMILES:

Fc1cc(NC(c2c3c([nH]c2C)cccc3)c2ncccc2)ccc1

InChI:

InChI=1/C21H18FN3/c1-14-20(17-9-2-3-10-18(17)24-14)21(19-11-4-5-12-23-19)25-16-8-6-7-15(22)13-16/h2-13,21,24-25H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2663 kcal/mol

Physical Properties
Molecular Weight: 331.394 g/mol	logS: -4.51019	SlogP: 5.30742	Reactive groups: 0

Topological Properties
Globularity: 0.363304	Sterimol/B1: 2.06971	Sterimol/B2: 5.38624	Sterimol/B3: 5.40295
Sterimol/B4: 7.85429	Sterimol/L: 14.4214

Surface and Volume Properties
Accessible surface: 577.336	Positive charged surface: 329.722	Negative charged surface: 244.733	Volume: 324
Hydrophobic surface: 543.645	Hydrophilic surface: 33.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.