MMsINC Database Search


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MMsINC code: MMs00062534

Type: Neutral
Formula: C₁₁H₁₁FN₄

SMILES:

Fc1nc(nc(NCc2ccccc2)c1)N

InChI:

InChI=1/C11H11FN4/c12-9-6-10(16-11(13)15-9)14-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.0926 kcal/mol

Physical Properties
Molecular Weight: 218.235 g/mol	logS: -3.09222	SlogP: 2.0764	Reactive groups: 0

Topological Properties
Globularity: 0.0832412	Sterimol/B1: 3.46295	Sterimol/B2: 3.61717	Sterimol/B3: 3.61834
Sterimol/B4: 4.85647	Sterimol/L: 14.1059

Surface and Volume Properties
Accessible surface: 436.006	Positive charged surface: 256.326	Negative charged surface: 179.68	Volume: 202.375
Hydrophobic surface: 273.4	Hydrophilic surface: 162.606

Pharmacophoric Properties
Hydrogen bond donors: 2	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.