MMsINC Database Search


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MMsINC code: MMs00067786

Type: Neutral
Formula: C₂₁H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1n2c(nc1-c1ccccc1)C(=CC=C2)C

InChI:

InChI=1/C21H16FN3O/c1-14-6-5-13-25-19(14)23-18(15-7-3-2-4-8-15)20(25)24-21(26)16-9-11-17(22)12-10-16/h2-13H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.231 kcal/mol

Physical Properties
Molecular Weight: 345.377 g/mol	logS: -5.60408	SlogP: 4.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0600663	Sterimol/B1: 3.03377	Sterimol/B2: 3.83474	Sterimol/B3: 5.17243
Sterimol/B4: 7.86422	Sterimol/L: 16.0788

Surface and Volume Properties
Accessible surface: 586.938	Positive charged surface: 304.612	Negative charged surface: 282.326	Volume: 324.75
Hydrophobic surface: 553.311	Hydrophilic surface: 33.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.