MMsINC Database Search


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MMsINC code: MMs00596490

Type: Neutral
Formula: C₁₇H₁₂F₂N₄

SMILES:

Fc1ccccc1C1n2ncnc2NC(=C1)c1ccc(F)cc1

InChI:

InChI=1/C17H12F2N4/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/h1-10,16H,(H,20,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.354 kcal/mol

Physical Properties
Molecular Weight: 310.307 g/mol	logS: -5.12156	SlogP: 3.7078	Reactive groups: 0

Topological Properties
Globularity: 0.133802	Sterimol/B1: 2.5565	Sterimol/B2: 2.82936	Sterimol/B3: 5.5806
Sterimol/B4: 7.53413	Sterimol/L: 14.0411

Surface and Volume Properties
Accessible surface: 513.697	Positive charged surface: 267.824	Negative charged surface: 245.873	Volume: 274.5
Hydrophobic surface: 410.549	Hydrophilic surface: 103.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.