MMsINC Database Search


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MMsINC code: MMs00487842

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O₂

SMILES:

Fc1cc(F)ccc1OCC(=O)Nc1ccc(cc1)CC#N

InChI:

InChI=1/C16H12F2N2O2/c17-12-3-6-15(14(18)9-12)22-10-16(21)20-13-4-1-11(2-5-13)7-8-19/h1-6,9H,7,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0174 kcal/mol

Physical Properties
Molecular Weight: 302.28 g/mol	logS: -4.43405	SlogP: 3.04835	Reactive groups: 0

Topological Properties
Globularity: 0.0189744	Sterimol/B1: 2.99289	Sterimol/B2: 3.07374	Sterimol/B3: 3.61954
Sterimol/B4: 5.02151	Sterimol/L: 18.7417

Surface and Volume Properties
Accessible surface: 545.085	Positive charged surface: 287.157	Negative charged surface: 257.928	Volume: 267.125
Hydrophobic surface: 414.941	Hydrophilic surface: 130.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.