MMsINC Database Search


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MMsINC code: MMs02798681

Type: Neutral
Formula: C₁₅H₁₄FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ncc(NC(=O)CC)cc1

InChI:

InChI=1/C15H14FN3O2/c1-2-14(20)18-12-6-7-13(17-9-12)19-15(21)10-4-3-5-11(16)8-10/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)=67.4531 kcal/mol

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

Topological Properties
Globularity: 0.0137368	Sterimol/B1: 2.49984	Sterimol/B2: 3.4275	Sterimol/B3: 3.45959
Sterimol/B4: 4.64222	Sterimol/L: 18.649

Surface and Volume Properties
Accessible surface: 526.445	Positive charged surface: 321.578	Negative charged surface: 204.867	Volume: 262
Hydrophobic surface: 406.523	Hydrophilic surface: 119.922

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.