MMsINC Database Search


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MMsINC code: MMs01024657

Type: Neutral
Formula: C₂₀H₁₆F₂N₄O₂

SMILES:

Fc1cc(F)ccc1NC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)C

InChI:

InChI=1/C20H16F2N4O2/c1-11-9-18(27)24-19-14-5-3-4-6-17(14)26(25(11)19)12(2)20(28)23-16-8-7-13(21)10-15(16)22/h3-10,12H,1-2H3,(H,23,28)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.448 kcal/mol

Physical Properties
Molecular Weight: 382.37 g/mol	logS: -5.4995	SlogP: 3.2196	Reactive groups: 0

Topological Properties
Globularity: 0.147383	Sterimol/B1: 2.41202	Sterimol/B2: 4.31834	Sterimol/B3: 4.42334
Sterimol/B4: 9.55813	Sterimol/L: 16.2306

Surface and Volume Properties
Accessible surface: 589.414	Positive charged surface: 290.926	Negative charged surface: 298.487	Volume: 335.25
Hydrophobic surface: 469.931	Hydrophilic surface: 119.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.