MMsINC Database Search


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MMsINC code: MMs00596477

Type: Neutral
Formula: C₁₇H₁₄F₂N₄

SMILES:

Fc1ccccc1C1n2ncnc2NC(C1)c1ccc(F)cc1

InChI:

InChI=1/C17H14F2N4/c18-12-7-5-11(6-8-12)15-9-16(13-3-1-2-4-14(13)19)23-17(22-15)20-10-21-23/h1-8,10,15-16H,9H2,(H,20,21,22)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6796 kcal/mol

Physical Properties
Molecular Weight: 312.323 g/mol	logS: -4.75196	SlogP: 3.8936	Reactive groups: 0

Topological Properties
Globularity: 0.223558	Sterimol/B1: 3.44999	Sterimol/B2: 4.1585	Sterimol/B3: 4.73248
Sterimol/B4: 5.54976	Sterimol/L: 13.6135

Surface and Volume Properties
Accessible surface: 506.15	Positive charged surface: 281.954	Negative charged surface: 224.196	Volume: 278.375
Hydrophobic surface: 407.539	Hydrophilic surface: 98.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.