MMsINC Database Search


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MMsINC code: MMs02043358

Type: Neutral
Formula: C₂₀H₁₆FN₅O₃

SMILES:

Fc1ccc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2ccccc2OCC)cc1

InChI:

InChI=1/C20H16FN5O3/c1-2-29-14-6-4-3-5-13(14)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)12-9-7-11(21)8-10-12/h3-10H,2H2,1H3,(H2,22,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.117 kcal/mol

Physical Properties
Molecular Weight: 393.378 g/mol	logS: -6.30181	SlogP: 3.4639	Reactive groups: 0

Topological Properties
Globularity: 0.00487036	Sterimol/B1: 2.3774	Sterimol/B2: 2.37908	Sterimol/B3: 5.16038
Sterimol/B4: 7.33395	Sterimol/L: 16.6945

Surface and Volume Properties
Accessible surface: 589.624	Positive charged surface: 333.281	Negative charged surface: 250.808	Volume: 344.25
Hydrophobic surface: 402.251	Hydrophilic surface: 187.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.