MMsINC Database Search


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MMsINC code: MMs00852472

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O

SMILES:

Fc1cc(ccc1F)C(=O)NCCn1c2c(cccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5937 kcal/mol

Physical Properties
Molecular Weight: 300.308 g/mol	logS: -4.09922	SlogP: 3.6159	Reactive groups: 0

Topological Properties
Globularity: 0.062991	Sterimol/B1: 3.04231	Sterimol/B2: 3.85734	Sterimol/B3: 4.0386
Sterimol/B4: 6.29972	Sterimol/L: 17.0906

Surface and Volume Properties
Accessible surface: 536.732	Positive charged surface: 269.419	Negative charged surface: 261.469	Volume: 276.125
Hydrophobic surface: 476.837	Hydrophilic surface: 59.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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.