MMsINC Database Search


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MMsINC code: MMs01906516

Type: Neutral
Formula: C₁₆H₁₀F₂N₂O₃

SMILES:

Fc1ccc(cc1)C(=O)Nc1c2cc(F)ccc2[nH]c1C(O)=O

InChI:

InChI=1/C16H10F2N2O3/c17-9-3-1-8(2-4-9)15(21)20-13-11-7-10(18)5-6-12(11)19-14(13)16(22)23/h1-7,19H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8178 kcal/mol

Physical Properties
Molecular Weight: 316.263 g/mol	logS: -4.35705	SlogP: 3.3966	Reactive groups: 0

Topological Properties
Globularity: 0.0223472	Sterimol/B1: 2.097	Sterimol/B2: 3.29289	Sterimol/B3: 4.10599
Sterimol/B4: 7.71469	Sterimol/L: 14.9553

Surface and Volume Properties
Accessible surface: 504.507	Positive charged surface: 243.476	Negative charged surface: 256.378	Volume: 263.75
Hydrophobic surface: 359.647	Hydrophilic surface: 144.86

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01906517
IBS-ZINC04899290