MMsINC Database Search


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

MMsINC code: MMs02058043

Type: Neutral
Formula: C₁₉H₁₂FN₅O₄

SMILES:

Fc1ccc(cc1)-c1nc(c2NC(=O)N(c2n1)c1cc2OCOc2cc1)C(=O)N

InChI:

InChI=1/C19H12FN5O4/c20-10-3-1-9(2-4-10)17-22-14(16(21)26)15-18(24-17)25(19(27)23-15)11-5-6-12-13(7-11)29-8-28-12/h1-7H,8H2,(H2,21,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1389 kcal/mol

Physical Properties
Molecular Weight: 393.334 g/mol	logS: -5.87932	SlogP: 2.7939	Reactive groups: 0

Topological Properties
Globularity: 0.00352463	Sterimol/B1: 2.27612	Sterimol/B2: 2.75325	Sterimol/B3: 5.07378
Sterimol/B4: 7.70835	Sterimol/L: 16.4577

Surface and Volume Properties
Accessible surface: 581.679	Positive charged surface: 326.134	Negative charged surface: 250.009	Volume: 323.375
Hydrophobic surface: 335.84	Hydrophilic surface: 245.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.