MMsINC Database Search


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MMsINC code: MMs01621163

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(Nc1ncccc1O)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H16FN3O2/c22-15-8-5-14(6-9-15)18(25-21-17(26)4-2-12-24-21)16-10-7-13-3-1-11-23-19(13)20(16)27/h1-12,18,26-27H,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.902 kcal/mol

Physical Properties
Molecular Weight: 361.376 g/mol	logS: -3.92988	SlogP: 4.4771	Reactive groups: 0

Topological Properties
Globularity: 0.185727	Sterimol/B1: 3.55403	Sterimol/B2: 3.98998	Sterimol/B3: 4.80997
Sterimol/B4: 7.662	Sterimol/L: 15.9669

Surface and Volume Properties
Accessible surface: 588.039	Positive charged surface: 353.478	Negative charged surface: 229.845	Volume: 329.125
Hydrophobic surface: 489.572	Hydrophilic surface: 98.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.