MMsINC Database Search


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

MMsINC code: MMs00368556

Type: Tautomer
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccc(N2N=C(C(/C(=N\CCCO)/C)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C20H20FN3O2/c1-14(22-12-5-13-25)18-19(15-6-3-2-4-7-15)23-24(20(18)26)17-10-8-16(21)9-11-17/h2-4,6-11,18,25H,5,12-13H2,1H3/b22-14-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.93 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -4.41993	SlogP: 3.0361	Reactive groups: 0

Topological Properties
Globularity: 0.0992344	Sterimol/B1: 2.1197	Sterimol/B2: 5.51606	Sterimol/B3: 6.40123
Sterimol/B4: 6.96715	Sterimol/L: 15.2899

Surface and Volume Properties
Accessible surface: 609.29	Positive charged surface: 355.763	Negative charged surface: 253.527	Volume: 335.875
Hydrophobic surface: 514.779	Hydrophilic surface: 94.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs00368555
ASINEX-ZINC04736930