MMsINC Database Search


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MMsINC code: MMs00854811

Type: Neutral
Formula: C₁₇H₁₅F₂N₅

SMILES:

Fc1ccc(cc1)C1Nc2n(nc(n2)N)C(C1)c1ccc(F)cc1

InChI:

InChI=1/C17H15F2N5/c18-12-5-1-10(2-6-12)14-9-15(11-3-7-13(19)8-4-11)24-17(21-14)22-16(20)23-24/h1-8,14-15H,9H2,(H3,20,21,22,23)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.737 kcal/mol

Physical Properties
Molecular Weight: 327.338 g/mol	logS: -5.07458	SlogP: 3.4758	Reactive groups: 0

Topological Properties
Globularity: 0.146015	Sterimol/B1: 2.52085	Sterimol/B2: 4.42367	Sterimol/B3: 5.33441
Sterimol/B4: 6.88894	Sterimol/L: 14.4538

Surface and Volume Properties
Accessible surface: 545.425	Positive charged surface: 309.579	Negative charged surface: 235.845	Volume: 291
Hydrophobic surface: 401.055	Hydrophilic surface: 144.37

Pharmacophoric Properties
Hydrogen bond donors: 2	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.