MMsINC Database Search


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MMsINC code: MMs00991483

Type: Neutral
Formula: C₂₀H₁₇F₂N₃O₂

SMILES:

Fc1ccc(F)cc1NC(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1

InChI:

InChI=1/C20H17F2N3O2/c21-13-6-8-15(22)17(11-13)24-19(26)12-5-7-14-16(10-12)23-18-4-2-1-3-9-25(18)20(14)27/h5-8,10-11H,1-4,9H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3601 kcal/mol

Physical Properties
Molecular Weight: 369.371 g/mol	logS: -5.28148	SlogP: 4.2769	Reactive groups: 0

Topological Properties
Globularity: 0.0205913	Sterimol/B1: 2.91536	Sterimol/B2: 3.00754	Sterimol/B3: 3.36421
Sterimol/B4: 5.97785	Sterimol/L: 18.6114

Surface and Volume Properties
Accessible surface: 579.414	Positive charged surface: 332.899	Negative charged surface: 246.515	Volume: 323.75
Hydrophobic surface: 501.173	Hydrophilic surface: 78.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.