MMsINC Database Search


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

MMsINC code: MMs01011397

Type: Ionized
Formula: C₂₀H₁₃FN₃O₃-

SMILES:

Fc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(=O)[O-])-c1ccccc1OC

InChI:

InChI=1/C20H14FN3O3/c1-27-16-5-3-2-4-13(16)15-10-14(20(25)26)17-18(23-24-19(17)22-15)11-6-8-12(21)9-7-11/h2-10H,1H3,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7496 kcal/mol

Physical Properties
Molecular Weight: 362.34 g/mol	logS: -7.01209	SlogP: 2.8031	Reactive groups: 0

Topological Properties
Globularity: 0.0571453	Sterimol/B1: 2.28908	Sterimol/B2: 3.57503	Sterimol/B3: 4.30898
Sterimol/B4: 7.26558	Sterimol/L: 17.3725

Surface and Volume Properties
Accessible surface: 579.912	Positive charged surface: 302.79	Negative charged surface: 271.989	Volume: 324.625
Hydrophobic surface: 426.934	Hydrophilic surface: 152.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs01011396
CHEMDIV-ZINC06748975