MMsINC Database Search


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MMsINC code: MMs03809846

Type: Neutral
Formula: C₉H₁₂FN₅O₃

SMILES:

Fc1nc(nc2n(cnc12)COC(CO)CO)N

InChI:

InChI=1/C9H12FN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5821 kcal/mol

Physical Properties
Molecular Weight: 257.225 g/mol	logS: -1.73787	SlogP: -0.8587	Reactive groups: 0

Topological Properties
Globularity: 0.0700989	Sterimol/B1: 2.37077	Sterimol/B2: 3.64505	Sterimol/B3: 3.75822
Sterimol/B4: 5.96286	Sterimol/L: 13.4893

Surface and Volume Properties
Accessible surface: 464.541	Positive charged surface: 354.262	Negative charged surface: 110.278	Volume: 212.125
Hydrophobic surface: 218.901	Hydrophilic surface: 245.64

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.