MMsINC Database Search


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MMsINC code: MMs00422713

Type: Neutral
Formula: C₁₄H₁₂F₄N₆

SMILES:

Fc1ccc(cc1)Cn1nnc2c1nc(nc2NCC)C(F)(F)F

InChI:

InChI=1/C14H12F4N6/c1-2-19-11-10-12(21-13(20-11)14(16,17)18)24(23-22-10)7-8-3-5-9(15)6-4-8/h3-6H,2,7H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7458 kcal/mol

Physical Properties
Molecular Weight: 340.284 g/mol	logS: -4.10421	SlogP: 3.4372	Reactive groups: 0

Topological Properties
Globularity: 0.102188	Sterimol/B1: 2.5797	Sterimol/B2: 3.42806	Sterimol/B3: 4.78307
Sterimol/B4: 6.8648	Sterimol/L: 15.3265

Surface and Volume Properties
Accessible surface: 542.766	Positive charged surface: 268.714	Negative charged surface: 274.052	Volume: 272.125
Hydrophobic surface: 307.948	Hydrophilic surface: 234.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.