MMsINC Database Search


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MMsINC code: MMs03106472

Type: Neutral
Formula: C₂₁H₁₆F₂N₄O₂

SMILES:

Fc1cc(ccc1F)C1=Nc2c(ncnc2)N(CCc2ccccc2OC)C1=O

InChI:

InChI=1/C21H16F2N4O2/c1-29-18-5-3-2-4-13(18)8-9-27-20-17(11-24-12-25-20)26-19(21(27)28)14-6-7-15(22)16(23)10-14/h2-7,10-12H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.575 kcal/mol

Physical Properties
Molecular Weight: 394.381 g/mol	logS: -5.53719	SlogP: 3.47347	Reactive groups: 0

Topological Properties
Globularity: 0.0172925	Sterimol/B1: 2.60399	Sterimol/B2: 2.9621	Sterimol/B3: 4.75692
Sterimol/B4: 7.3961	Sterimol/L: 16.8554

Surface and Volume Properties
Accessible surface: 617.225	Positive charged surface: 392.318	Negative charged surface: 224.907	Volume: 347.5
Hydrophobic surface: 532.335	Hydrophilic surface: 84.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.