MMsINC Database Search


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

MMsINC code: MMs03627564

Type: Neutral
Formula: C₂₃H₁₉FN₄O

SMILES:

Fc1ccccc1NC(=O)Nc1n(nc(c1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C23H19FN4O/c1-16-11-13-17(14-12-16)21-15-22(28(27-21)18-7-3-2-4-8-18)26-23(29)25-20-10-6-5-9-19(20)24/h2-15H,1H3,(H2,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.76 kcal/mol

Physical Properties
Molecular Weight: 386.43 g/mol	logS: -6.8813	SlogP: 5.63082	Reactive groups: 0

Topological Properties
Globularity: 0.0204413	Sterimol/B1: 2.53425	Sterimol/B2: 3.04238	Sterimol/B3: 3.20891
Sterimol/B4: 11.5747	Sterimol/L: 17.5684

Surface and Volume Properties
Accessible surface: 681.115	Positive charged surface: 357.233	Negative charged surface: 323.882	Volume: 365.5
Hydrophobic surface: 623.13	Hydrophilic surface: 57.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.