MMsINC Database Search


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MMsINC code: MMs00490511

Type: Neutral
Formula: C₁₆H₁₀F₂N₂O₂

SMILES:

Fc1ccc(cc1)\C=C\1/C(=O)N(NC/1=O)c1ccc(F)cc1

InChI:

InChI=1/C16H10F2N2O2/c17-11-3-1-10(2-4-11)9-14-15(21)19-20(16(14)22)13-7-5-12(18)6-8-13/h1-9H,(H,19,21)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3187 kcal/mol

Physical Properties
Molecular Weight: 300.264 g/mol	logS: -4.78758	SlogP: 2.4262	Reactive groups: 0

Topological Properties
Globularity: 0.0291151	Sterimol/B1: 2.097	Sterimol/B2: 3.66388	Sterimol/B3: 5.14293
Sterimol/B4: 5.29928	Sterimol/L: 14.5631

Surface and Volume Properties
Accessible surface: 488.708	Positive charged surface: 230.769	Negative charged surface: 257.939	Volume: 255.125
Hydrophobic surface: 400.413	Hydrophilic surface: 88.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.