MMsINC Database Search


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MMsINC code: MMs01314135

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O

SMILES:

Fc1cc(F)ccc1C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14F2N2O/c18-12-5-6-14(15(19)9-12)17(22)20-8-7-11-10-21-16-4-2-1-3-13(11)16/h1-6,9-10,21H,7-8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8269 kcal/mol

Physical Properties
Molecular Weight: 300.308 g/mol	logS: -4.24024	SlogP: 3.41857	Reactive groups: 0

Topological Properties
Globularity: 0.0613393	Sterimol/B1: 2.52807	Sterimol/B2: 3.29668	Sterimol/B3: 4.56311
Sterimol/B4: 6.76633	Sterimol/L: 17.186

Surface and Volume Properties
Accessible surface: 532.33	Positive charged surface: 282.608	Negative charged surface: 245.002	Volume: 274.875
Hydrophobic surface: 444.324	Hydrophilic surface: 88.006

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.