MMsINC Database Search


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

MMsINC code: MMs00998997

Type: Tautomer
Formula: C₁₇H₁₅F₂N₃

SMILES:

Fc1cc(F)ccc1CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H15F2N3/c1-22-16(12-5-3-2-4-6-12)11-21-17(22)20-10-13-7-8-14(18)9-15(13)19/h2-9,11H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0342 kcal/mol

Physical Properties
Molecular Weight: 299.324 g/mol	logS: -5.03435	SlogP: 4.603	Reactive groups: 0

Topological Properties
Globularity: 0.0440827	Sterimol/B1: 2.37238	Sterimol/B2: 3.62971	Sterimol/B3: 3.74046
Sterimol/B4: 5.9302	Sterimol/L: 17.6446

Surface and Volume Properties
Accessible surface: 534.891	Positive charged surface: 315.789	Negative charged surface: 219.103	Volume: 281
Hydrophobic surface: 496.541	Hydrophilic surface: 38.35

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

Parent related molecule:

MMs00998996
CHEMDIV-ZINC06609400