MMsINC Database Search


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MMsINC code: MMs01134395

Type: Neutral
Formula: C₂₀H₁₆F₂N₄O₂

SMILES:

Fc1cc(NC(=O)N2CC3=C(N=C(NC3=O)c3ccccc3)CC2)ccc1F

InChI:

InChI=1/C20H16F2N4O2/c21-15-7-6-13(10-16(15)22)23-20(28)26-9-8-17-14(11-26)19(27)25-18(24-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,23,28)(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8314 kcal/mol

Physical Properties
Molecular Weight: 382.37 g/mol	logS: -5.09527	SlogP: 3.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0386374	Sterimol/B1: 2.32349	Sterimol/B2: 3.91749	Sterimol/B3: 4.68021
Sterimol/B4: 4.8306	Sterimol/L: 20.0121

Surface and Volume Properties
Accessible surface: 613.932	Positive charged surface: 342.166	Negative charged surface: 271.765	Volume: 331.125
Hydrophobic surface: 504.415	Hydrophilic surface: 109.517

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: no related molecules available.