MMsINC Database Search


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MMsINC code: MMs02317914

Type: Neutral
Formula: C₁₀H₁₀FN₅

SMILES:

Fc1ccc(Nc2nc(nc(N)c2)N)cc1

InChI:

InChI=1/C10H10FN5/c11-6-1-3-7(4-2-6)14-9-5-8(12)15-10(13)16-9/h1-5H,(H5,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.31715 kcal/mol

Physical Properties
Molecular Weight: 219.223 g/mol	logS: -2.86906	SlogP: 1.5237	Reactive groups: 0

Topological Properties
Globularity: 0.0294322	Sterimol/B1: 2.097	Sterimol/B2: 3.21667	Sterimol/B3: 4.22894
Sterimol/B4: 4.38246	Sterimol/L: 13.3341

Surface and Volume Properties
Accessible surface: 412.387	Positive charged surface: 261.62	Negative charged surface: 150.768	Volume: 195.75
Hydrophobic surface: 215.3	Hydrophilic surface: 197.087

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.