MMsINC Database Search


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MMsINC code: MMs01258494

Type: Neutral
Formula: C₁₇H₁₂F₂N₂O

SMILES:

Fc1cc(F)ccc1NC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H12F2N2O/c1-10-8-13(12-4-2-3-5-15(12)20-10)17(22)21-16-7-6-11(18)9-14(16)19/h2-9H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3855 kcal/mol

Physical Properties
Molecular Weight: 298.292 g/mol	logS: -4.84676	SlogP: 4.07372	Reactive groups: 0

Topological Properties
Globularity: 0.0189725	Sterimol/B1: 2.09142	Sterimol/B2: 2.54149	Sterimol/B3: 2.86997
Sterimol/B4: 8.90601	Sterimol/L: 15.1107

Surface and Volume Properties
Accessible surface: 506.336	Positive charged surface: 258.309	Negative charged surface: 243.266	Volume: 265
Hydrophobic surface: 464.08	Hydrophilic surface: 42.256

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.