MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00896568

Type: Neutral
Formula: C₂₀H₁₇FN₄O₂

SMILES:

Fc1ccc(NC(=O)C(N2N3C(=NC(=O)C=C3C)c3c2cccc3)C)cc1

InChI:

InChI=1/C20H17FN4O2/c1-12-11-18(26)23-19-16-5-3-4-6-17(16)25(24(12)19)13(2)20(27)22-15-9-7-14(21)8-10-15/h3-11,13H,1-2H3,(H,22,27)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.291 kcal/mol

Physical Properties
Molecular Weight: 364.38 g/mol	logS: -5.20452	SlogP: 3.0805	Reactive groups: 0

Topological Properties
Globularity: 0.185293	Sterimol/B1: 2.52736	Sterimol/B2: 4.12581	Sterimol/B3: 5.16697
Sterimol/B4: 9.2854	Sterimol/L: 15.497

Surface and Volume Properties
Accessible surface: 590.67	Positive charged surface: 301.66	Negative charged surface: 289.01	Volume: 330.375
Hydrophobic surface: 471.048	Hydrophilic surface: 119.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.