MMsINC Database Search


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MMsINC code: MMs02116563

Type: Neutral
Formula: C₁₁H₁₂FN₅

SMILES:

Fc1ccccc1Cc1c(nc(nc1N)N)N

InChI:

InChI=1/C11H12FN5/c12-8-4-2-1-3-6(8)5-7-9(13)16-11(15)17-10(7)14/h1-4H,5H2,(H6,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.10696 kcal/mol

Physical Properties
Molecular Weight: 233.25 g/mol	logS: -2.77255	SlogP: 0.95307	Reactive groups: 0

Topological Properties
Globularity: 0.172733	Sterimol/B1: 2.71998	Sterimol/B2: 3.4055	Sterimol/B3: 4.3168
Sterimol/B4: 5.68117	Sterimol/L: 12.3403

Surface and Volume Properties
Accessible surface: 418.877	Positive charged surface: 279.942	Negative charged surface: 138.936	Volume: 210.5
Hydrophobic surface: 203.125	Hydrophilic surface: 215.752

Pharmacophoric Properties
Hydrogen bond donors: 3	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.