MMsINC Database Search


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MMsINC code: MMs02174043

Type: Neutral
Formula: C₁₅H₁₂FN₃O

SMILES:

Fc1cc\2c(NC(=O)/C/2=N\Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C15H12FN3O/c1-9-2-5-11(6-3-9)18-19-14-12-8-10(16)4-7-13(12)17-15(14)20/h2-8,18H,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5957 kcal/mol

Physical Properties
Molecular Weight: 269.279 g/mol	logS: -4.42554	SlogP: 2.90242	Reactive groups: 0

Topological Properties
Globularity: 0.00302686	Sterimol/B1: 2.1027	Sterimol/B2: 2.51219	Sterimol/B3: 4.01023
Sterimol/B4: 5.59638	Sterimol/L: 16.0306

Surface and Volume Properties
Accessible surface: 496.483	Positive charged surface: 268.913	Negative charged surface: 227.57	Volume: 248
Hydrophobic surface: 399.844	Hydrophilic surface: 96.639

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.