MMsINC Database Search


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MMsINC code: MMs00996727

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccccc1NC(=O)CCc1onc(n1)-c1ccccc1

InChI:

InChI=1/C17H14FN3O2/c18-13-8-4-5-9-14(13)19-15(22)10-11-16-20-17(21-23-16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8677 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -5.39209	SlogP: 3.44697	Reactive groups: 0

Topological Properties
Globularity: 0.0355713	Sterimol/B1: 2.62462	Sterimol/B2: 3.36934	Sterimol/B3: 4.31242
Sterimol/B4: 4.39387	Sterimol/L: 19.5383

Surface and Volume Properties
Accessible surface: 573.853	Positive charged surface: 310.777	Negative charged surface: 263.076	Volume: 284.375
Hydrophobic surface: 483.018	Hydrophilic surface: 90.835

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.