MMsINC Database Search


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

MMsINC code: MMs02693670

Type: Neutral
Formula: C₁₇H₁₁FN₄O

SMILES:

Fc1cc2c3N=CN(\N=C\c4ccccc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C17H11FN4O/c18-12-6-7-14-13(8-12)15-16(21-14)17(23)22(10-19-15)20-9-11-4-2-1-3-5-11/h1-10,21H/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8693 kcal/mol

Physical Properties
Molecular Weight: 306.3 g/mol	logS: -4.72668	SlogP: 3.4567	Reactive groups: 0

Topological Properties
Globularity: 0.000366004	Sterimol/B1: 2.10062	Sterimol/B2: 2.25145	Sterimol/B3: 3.79944
Sterimol/B4: 4.30254	Sterimol/L: 18.2799

Surface and Volume Properties
Accessible surface: 529.507	Positive charged surface: 276.023	Negative charged surface: 248.313	Volume: 274.375
Hydrophobic surface: 398.726	Hydrophilic surface: 130.781

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.