MMsINC Database Search


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MMsINC code: MMs00173505

Type: Neutral
Formula: C₁₄H₁₀F₂N₂O₃

SMILES:

Fc1cc(F)ccc1NC(=O)COC(=O)c1cccnc1

InChI:

InChI=1/C14H10F2N2O3/c15-10-3-4-12(11(16)6-10)18-13(19)8-21-14(20)9-2-1-5-17-7-9/h1-7H,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8202 kcal/mol

Physical Properties
Molecular Weight: 292.241 g/mol	logS: -3.09486	SlogP: 2.1553	Reactive groups: 0

Topological Properties
Globularity: 0.0127143	Sterimol/B1: 2.5633	Sterimol/B2: 2.8413	Sterimol/B3: 4.03525
Sterimol/B4: 4.06591	Sterimol/L: 17.0565

Surface and Volume Properties
Accessible surface: 511.918	Positive charged surface: 295.74	Negative charged surface: 216.178	Volume: 247.5
Hydrophobic surface: 412.565	Hydrophilic surface: 99.353

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.