MMsINC Database Search


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

MMsINC code: MMs01989027

Type: Neutral
Formula: C₁₈H₁₂FN₃O

SMILES:

Fc1ccc(-n2cc(c3c2N=CNC3=O)-c2ccccc2)cc1

InChI:

InChI=1/C18H12FN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2975 kcal/mol

Physical Properties
Molecular Weight: 305.312 g/mol	logS: -5.28144	SlogP: 3.6866	Reactive groups: 0

Topological Properties
Globularity: 0.0691852	Sterimol/B1: 2.72731	Sterimol/B2: 3.11085	Sterimol/B3: 3.30999
Sterimol/B4: 7.44989	Sterimol/L: 15.4698

Surface and Volume Properties
Accessible surface: 524.907	Positive charged surface: 284.747	Negative charged surface: 240.161	Volume: 280.625
Hydrophobic surface: 414.398	Hydrophilic surface: 110.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.