MMsINC Database Search


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

MMsINC code: MMs02206646

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccccc1C=1OC(=O)/C(/N=1)=C/Nc1nc(cc(c1)C)C

InChI:

InChI=1/C17H14FN3O2/c1-10-7-11(2)20-15(8-10)19-9-14-17(22)23-16(21-14)12-5-3-4-6-13(12)18/h3-9H,1-2H3,(H,19,20)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8294 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -4.78207	SlogP: 3.09444	Reactive groups: 0

Topological Properties
Globularity: 0.0041561	Sterimol/B1: 2.51223	Sterimol/B2: 2.51527	Sterimol/B3: 3.55378
Sterimol/B4: 7.10419	Sterimol/L: 17.0531

Surface and Volume Properties
Accessible surface: 566.727	Positive charged surface: 315.06	Negative charged surface: 251.667	Volume: 288.125
Hydrophobic surface: 448.811	Hydrophilic surface: 117.916

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.