MMsINC Database Search


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

MMsINC code: MMs02611556

Type: Neutral
Formula: C₁₉H₁₇FN₄O₂

SMILES:

Fc1cc(NC(=O)N2CC3=C(N=C4N(C=CC=C4C)C3=O)CC2)ccc1

InChI:

InChI=1/C19H17FN4O2/c1-12-4-3-8-24-17(12)22-16-7-9-23(11-15(16)18(24)25)19(26)21-14-6-2-5-13(20)10-14/h2-6,8,10H,7,9,11H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8084 kcal/mol

Physical Properties
Molecular Weight: 352.369 g/mol	logS: -3.87058	SlogP: 3.0317	Reactive groups: 0

Topological Properties
Globularity: 0.0445831	Sterimol/B1: 2.36734	Sterimol/B2: 3.30398	Sterimol/B3: 4.98127
Sterimol/B4: 5.99006	Sterimol/L: 17.7868

Surface and Volume Properties
Accessible surface: 587.432	Positive charged surface: 348.902	Negative charged surface: 238.53	Volume: 321.125
Hydrophobic surface: 504.269	Hydrophilic surface: 83.163

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.