MMsINC Database Search


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MMsINC code: MMs02142280

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccccc1NC(=O)Nc1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3609 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -4.44683	SlogP: 4.0179	Reactive groups: 0

Topological Properties
Globularity: 0.0102505	Sterimol/B1: 2.38324	Sterimol/B2: 2.85839	Sterimol/B3: 3.42581
Sterimol/B4: 6.19032	Sterimol/L: 15.961

Surface and Volume Properties
Accessible surface: 507.837	Positive charged surface: 275.486	Negative charged surface: 226.816	Volume: 257.5
Hydrophobic surface: 427.949	Hydrophilic surface: 79.888

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.