MMsINC Database Search


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MMsINC code: MMs00518412

Type: Neutral
Formula: C₁₆H₁₁F₂N₃O₃

SMILES:

Fc1ccc(F)cc1NC(=O)CCN1C(=O)c2c(cncc2)C1=O

InChI:

InChI=1/C16H11F2N3O3/c17-9-1-2-12(18)13(7-9)20-14(22)4-6-21-15(23)10-3-5-19-8-11(10)16(21)24/h1-3,5,7-8H,4,6H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0717 kcal/mol

Physical Properties
Molecular Weight: 331.278 g/mol	logS: -3.1449	SlogP: 1.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0410638	Sterimol/B1: 3.22589	Sterimol/B2: 3.58516	Sterimol/B3: 3.60702
Sterimol/B4: 4.20847	Sterimol/L: 18.0503

Surface and Volume Properties
Accessible surface: 542.751	Positive charged surface: 313.715	Negative charged surface: 229.035	Volume: 274.625
Hydrophobic surface: 409.272	Hydrophilic surface: 133.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.