MMsINC Database Search


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MMsINC code: MMs00120807

Type: Neutral
Formula: C₁₇H₁₂F₂N₂O₂

SMILES:

Fc1cc(NC(=O)c2c(noc2C)-c2ccccc2)ccc1F

InChI:

InChI=1/C17H12F2N2O2/c1-10-15(16(21-23-10)11-5-3-2-4-6-11)17(22)20-12-7-8-13(18)14(19)9-12/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7939 kcal/mol

Physical Properties
Molecular Weight: 314.291 g/mol	logS: -5.29975	SlogP: 4.18052	Reactive groups: 0

Topological Properties
Globularity: 0.0813459	Sterimol/B1: 2.4548	Sterimol/B2: 3.08425	Sterimol/B3: 3.87388
Sterimol/B4: 9.35263	Sterimol/L: 14.2781

Surface and Volume Properties
Accessible surface: 526.635	Positive charged surface: 233.627	Negative charged surface: 293.007	Volume: 275.125
Hydrophobic surface: 464.197	Hydrophilic surface: 62.438

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.