MMsINC Database Search


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MMsINC code: MMs01050476

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₂

SMILES:

Fc1cc(F)ccc1NC(=O)CN1c2c(CCC1=O)cccc2

InChI:

InChI=1/C17H14F2N2O2/c18-12-6-7-14(13(19)9-12)20-16(22)10-21-15-4-2-1-3-11(15)5-8-17(21)23/h1-4,6-7,9H,5,8,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2166 kcal/mol

Physical Properties
Molecular Weight: 316.307 g/mol	logS: -4.13316	SlogP: 2.88267	Reactive groups: 0

Topological Properties
Globularity: 0.147014	Sterimol/B1: 2.56924	Sterimol/B2: 2.9487	Sterimol/B3: 5.24449
Sterimol/B4: 7.09095	Sterimol/L: 13.9776

Surface and Volume Properties
Accessible surface: 524.038	Positive charged surface: 281.785	Negative charged surface: 242.253	Volume: 277.875
Hydrophobic surface: 452.54	Hydrophilic surface: 71.498

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.