MMsINC Database Search


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MMsINC code: MMs00573318

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1nn(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1881 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -4.11502	SlogP: 3.2637	Reactive groups: 0

Topological Properties
Globularity: 3.13171e-07	Sterimol/B1: 2.09806	Sterimol/B2: 2.10284	Sterimol/B3: 3.48798
Sterimol/B4: 4.83857	Sterimol/L: 17.5574

Surface and Volume Properties
Accessible surface: 506.438	Positive charged surface: 245.354	Negative charged surface: 261.084	Volume: 262.25
Hydrophobic surface: 424.553	Hydrophilic surface: 81.885

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.