MMsINC Database Search


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MMsINC code: MMs02545947

Type: Neutral
Formula: C₁₁H₈F₄N₄

SMILES:

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

InChI:

InChI=1/C11H8F4N4/c12-7-3-1-6(2-4-7)8-5-9(11(13,14)15)18-10(17-8)19-16/h1-5H,16H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3823 kcal/mol

Physical Properties
Molecular Weight: 272.205 g/mol	logS: -4.48992	SlogP: 2.8986	Reactive groups: 0

Topological Properties
Globularity: 0.0125568	Sterimol/B1: 2.15938	Sterimol/B2: 2.83142	Sterimol/B3: 2.91604
Sterimol/B4: 6.4796	Sterimol/L: 13.3162

Surface and Volume Properties
Accessible surface: 443.226	Positive charged surface: 191.791	Negative charged surface: 245.899	Volume: 211.25
Hydrophobic surface: 210.607	Hydrophilic surface: 232.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.