MMsINC Database Search


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MMsINC code: MMs00596478

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)=60.5845 kcal/mol

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

Topological Properties
Globularity: 0.157423	Sterimol/B1: 2.55568	Sterimol/B2: 2.73556	Sterimol/B3: 5.57951
Sterimol/B4: 7.28251	Sterimol/L: 14.4284

Surface and Volume Properties
Accessible surface: 518.218	Positive charged surface: 290.63	Negative charged surface: 227.587	Volume: 280.25
Hydrophobic surface: 421.212	Hydrophilic surface: 97.006

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.