MMsINC Database Search


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MMsINC code: MMs01710041

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂

SMILES:

Fc1ccccc1N1CC(CC1=O)C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C20H16FN3O2/c21-15-7-1-2-9-17(15)24-12-14(11-18(24)25)20(26)23-16-8-3-5-13-6-4-10-22-19(13)16/h1-10,14H,11-12H2,(H,23,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.807 kcal/mol

Physical Properties
Molecular Weight: 349.365 g/mol	logS: -4.14817	SlogP: 3.3655	Reactive groups: 0

Topological Properties
Globularity: 0.0393677	Sterimol/B1: 2.49138	Sterimol/B2: 4.69998	Sterimol/B3: 4.7327
Sterimol/B4: 5.19931	Sterimol/L: 18.4936

Surface and Volume Properties
Accessible surface: 587.254	Positive charged surface: 344.158	Negative charged surface: 238.437	Volume: 318
Hydrophobic surface: 504.798	Hydrophilic surface: 82.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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.