MMsINC Database Search


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MMsINC code: MMs02798683

Type: Neutral
Formula: C₁₅H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncc(NC(=O)CC)cc1

InChI:

InChI=1/C15H14FN3O2/c1-2-14(20)18-12-7-8-13(17-9-12)19-15(21)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3,(H,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.484 kcal/mol

Physical Properties
Molecular Weight: 287.294 g/mol	logS: -3.11419	SlogP: 2.8215	Reactive groups: 0

Topological Properties
Globularity: 0.013749	Sterimol/B1: 2.49933	Sterimol/B2: 3.21514	Sterimol/B3: 3.43237
Sterimol/B4: 4.63509	Sterimol/L: 18.9184

Surface and Volume Properties
Accessible surface: 526.658	Positive charged surface: 323.37	Negative charged surface: 203.287	Volume: 260
Hydrophobic surface: 405.901	Hydrophilic surface: 120.757

Pharmacophoric Properties
Hydrogen bond donors: 2	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.