MMsINC Database Search


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MMsINC code: MMs01453289

Type: Neutral
Formula: C₂₀H₁₇FN₄O₅

SMILES:

Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(OCC(=O)NC(=O)N)=O)cc1

InChI:

InChI=1/C20H17FN4O5/c1-29-15-4-2-3-12(9-15)18-16(19(27)30-11-17(26)23-20(22)28)10-25(24-18)14-7-5-13(21)6-8-14/h2-10H,11H2,1H3,(H3,22,23,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9713 kcal/mol

Physical Properties
Molecular Weight: 412.377 g/mol	logS: -5.16815	SlogP: 2.0387	Reactive groups: 0

Topological Properties
Globularity: 0.0190895	Sterimol/B1: 2.01081	Sterimol/B2: 2.20521	Sterimol/B3: 3.88613
Sterimol/B4: 13.4539	Sterimol/L: 18.4223

Surface and Volume Properties
Accessible surface: 683.684	Positive charged surface: 402.462	Negative charged surface: 281.222	Volume: 357.625
Hydrophobic surface: 454.972	Hydrophilic surface: 228.712

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.