MMsINC Database Search


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

MMsINC code: MMs01809333

Type: Neutral
Formula: C₁₇H₁₅FN₄

SMILES:

Fc1ccccc1C1n2ncnc2NC(C1)c1ccccc1

InChI:

InChI=1/C17H15FN4/c18-14-9-5-4-8-13(14)16-10-15(12-6-2-1-3-7-12)21-17-19-11-20-22(16)17/h1-9,11,15-16H,10H2,(H,19,20,21)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2919 kcal/mol

Physical Properties
Molecular Weight: 294.333 g/mol	logS: -4.45698	SlogP: 3.7545	Reactive groups: 0

Topological Properties
Globularity: 0.158271	Sterimol/B1: 2.81522	Sterimol/B2: 3.61548	Sterimol/B3: 4.52
Sterimol/B4: 7.19371	Sterimol/L: 14.1866

Surface and Volume Properties
Accessible surface: 520.273	Positive charged surface: 303.624	Negative charged surface: 216.649	Volume: 278.5
Hydrophobic surface: 420.024	Hydrophilic surface: 100.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.