MMsINC Database Search


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MMsINC code: MMs02545529

Type: Neutral
Formula: C₁₁H₁₄F₂N₆

SMILES:

FC(F)c1nc(nc(c1)-c1cnn(CC)c1C)NN

InChI:

InChI=1/C11H14F2N6/c1-3-19-6(2)7(5-15-19)8-4-9(10(12)13)17-11(16-8)18-14/h4-5,10H,3,14H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3907 kcal/mol

Physical Properties
Molecular Weight: 268.271 g/mol	logS: -2.61071	SlogP: 2.25352	Reactive groups: 0

Topological Properties
Globularity: 0.0363892	Sterimol/B1: 2.03036	Sterimol/B2: 3.78649	Sterimol/B3: 4.82701
Sterimol/B4: 5.07454	Sterimol/L: 14.0475

Surface and Volume Properties
Accessible surface: 485.818	Positive charged surface: 312.024	Negative charged surface: 173.794	Volume: 238.375
Hydrophobic surface: 237.823	Hydrophilic surface: 247.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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.