MMsINC Database Search


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MMsINC code: MMs00239335

Type: Neutral
Formula: C₂₀H₁₉FN₆O₃

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccccc1-c1nn(nn1)CC(=O)N1CCOCC1

InChI:

InChI=1/C20H19FN6O3/c21-15-7-5-14(6-8-15)20(29)22-17-4-2-1-3-16(17)19-23-25-27(24-19)13-18(28)26-9-11-30-12-10-26/h1-8H,9-13H2,(H,22,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.114 kcal/mol

Physical Properties
Molecular Weight: 410.409 g/mol	logS: -4.53816	SlogP: 1.8567	Reactive groups: 0

Topological Properties
Globularity: 0.041457	Sterimol/B1: 2.49767	Sterimol/B2: 3.46863	Sterimol/B3: 3.79769
Sterimol/B4: 10.9928	Sterimol/L: 18.415

Surface and Volume Properties
Accessible surface: 664.463	Positive charged surface: 408.419	Negative charged surface: 256.043	Volume: 362.25
Hydrophobic surface: 543.884	Hydrophilic surface: 120.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.