MMsINC Database Search


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MMsINC code: MMs02747932

Type: Neutral
Formula: C₁₆H₁₆F₂N₂O₃

SMILES:

Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CCCC1)CC

InChI:

InChI=1/C16H16F2N2O3/c1-2-19-8-10(16(22)23)15(21)9-7-11(17)14(12(18)13(9)19)20-5-3-4-6-20/h7-8H,2-6H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.224 kcal/mol

Physical Properties
Molecular Weight: 322.311 g/mol	logS: -3.441	SlogP: 2.5561	Reactive groups: 1

Topological Properties
Globularity: 0.0661956	Sterimol/B1: 2.49423	Sterimol/B2: 2.55356	Sterimol/B3: 4.40703
Sterimol/B4: 7.83008	Sterimol/L: 14.6956

Surface and Volume Properties
Accessible surface: 513.775	Positive charged surface: 349.613	Negative charged surface: 164.163	Volume: 278
Hydrophobic surface: 334.035	Hydrophilic surface: 179.74

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

MMs02747933
PUBCHEM-ZINC00978268