MMsINC Database Search


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MMsINC code: MMs02747911

Type: Neutral
Formula: C₁₀H₈F₂N₂O₂

SMILES:

Fc1cc2nc([nH]c2cc1F)COC(=O)C

InChI:

InChI=1/C10H8F2N2O2/c1-5(15)16-4-10-13-8-2-6(11)7(12)3-9(8)14-10/h2-3H,4H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4089 kcal/mol

Physical Properties
Molecular Weight: 226.182 g/mol	logS: -2.61545	SlogP: 2.1706	Reactive groups: 0

Topological Properties
Globularity: 0.0113283	Sterimol/B1: 2.37667	Sterimol/B2: 2.51214	Sterimol/B3: 3.10495
Sterimol/B4: 4.63395	Sterimol/L: 14.276

Surface and Volume Properties
Accessible surface: 416.113	Positive charged surface: 226.614	Negative charged surface: 189.499	Volume: 186.875
Hydrophobic surface: 319.823	Hydrophilic surface: 96.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.