MMsINC Database Search


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MMsINC code: MMs00611469

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccc(NC(=O)Nc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C16H12FN3O/c17-12-6-8-13(9-7-12)19-16(21)20-14-5-1-3-11-4-2-10-18-15(11)14/h1-10H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7406 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -4.13557	SlogP: 4.0179	Reactive groups: 0

Topological Properties
Globularity: 0.0368836	Sterimol/B1: 2.21808	Sterimol/B2: 2.53679	Sterimol/B3: 3.98996
Sterimol/B4: 7.04609	Sterimol/L: 16.0995

Surface and Volume Properties
Accessible surface: 502.165	Positive charged surface: 289.118	Negative charged surface: 207.562	Volume: 256.75
Hydrophobic surface: 431.208	Hydrophilic surface: 70.957

Pharmacophoric Properties
Hydrogen bond donors: 2	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.