MMsINC Database Search


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MMsINC code: MMs00532356

Type: Neutral
Formula: C₁₁H₇F₄N₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)N

InChI:

InChI=1/C11H7F4N3/c12-7-3-1-6(2-4-7)8-5-9(11(13,14)15)18-10(16)17-8/h1-5H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8383 kcal/mol

Physical Properties
Molecular Weight: 257.19 g/mol	logS: -4.50999	SlogP: 3.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0125646	Sterimol/B1: 2.15421	Sterimol/B2: 2.81637	Sterimol/B3: 3.71353
Sterimol/B4: 5.67937	Sterimol/L: 12.8807

Surface and Volume Properties
Accessible surface: 419.822	Positive charged surface: 172.223	Negative charged surface: 242.063	Volume: 199.625
Hydrophobic surface: 210.607	Hydrophilic surface: 209.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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.