MMsINC Database Search


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MMsINC code: MMs02057967

Type: Neutral
Formula: C₂₀H₁₆FN₅O₃

SMILES:

Fc1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1ccccc1OCC

InChI:

InChI=1/C20H16FN5O3/c1-2-29-14-10-6-3-7-11(14)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)13-9-5-4-8-12(13)21/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)=111.678 kcal/mol

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

Topological Properties
Globularity: 0.044313	Sterimol/B1: 3.63313	Sterimol/B2: 3.85949	Sterimol/B3: 5.27874
Sterimol/B4: 7.26967	Sterimol/L: 16.2702

Surface and Volume Properties
Accessible surface: 612.257	Positive charged surface: 354.033	Negative charged surface: 252.528	Volume: 343.125
Hydrophobic surface: 425.747	Hydrophilic surface: 186.51

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.