MMsINC Database Search


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MMsINC code: MMs02674171

Type: Neutral
Formula: C₁₃H₁₀F₂N₂O

SMILES:

Fc1cc(NC(=O)Nc2cc(F)ccc2)ccc1

InChI:

InChI=1/C13H10F2N2O/c14-9-3-1-5-11(7-9)16-13(18)17-12-6-2-4-10(15)8-12/h1-8H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4987 kcal/mol

Physical Properties
Molecular Weight: 248.232 g/mol	logS: -3.84201	SlogP: 3.6088	Reactive groups: 0

Topological Properties
Globularity: 0.0373481	Sterimol/B1: 2.31474	Sterimol/B2: 3.1414	Sterimol/B3: 3.30976
Sterimol/B4: 4.50209	Sterimol/L: 14.4039

Surface and Volume Properties
Accessible surface: 450.129	Positive charged surface: 230.555	Negative charged surface: 219.574	Volume: 217.625
Hydrophobic surface: 391.519	Hydrophilic surface: 58.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.