MMsINC Database Search


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MMsINC code: MMs03075518

Type: Neutral
Formula: C₁₈H₁₅F₃N₄

SMILES:

FC(F)(F)/C(/Nc1nc(nc(c1)C)N)=C/c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H15F3N4/c1-11-8-16(25-17(22)23-11)24-15(18(19,20)21)10-12-6-7-13-4-2-3-5-14(13)9-12/h2-10H,1H3,(H3,22,23,24,25)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1704 kcal/mol

Physical Properties
Molecular Weight: 344.34 g/mol	logS: -6.33161	SlogP: 4.95562	Reactive groups: 0

Topological Properties
Globularity: 0.0578558	Sterimol/B1: 2.02714	Sterimol/B2: 2.57333	Sterimol/B3: 4.76699
Sterimol/B4: 6.41925	Sterimol/L: 17.4868

Surface and Volume Properties
Accessible surface: 565.811	Positive charged surface: 320.844	Negative charged surface: 236.887	Volume: 302.5
Hydrophobic surface: 361.142	Hydrophilic surface: 204.669

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

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.