MMsINC Database Search


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

MMsINC code: MMs00009526

Type: Neutral
Formula: C₁₆H₁₆FN₃O

SMILES:

Fc1ccc(cc1)CN1c2c(cccc2)C(=O)NC1NC

InChI:

InChI=1/C16H16FN3O/c1-18-16-19-15(21)13-4-2-3-5-14(13)20(16)10-11-6-8-12(17)9-7-11/h2-9,16,18H,10H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9375 kcal/mol

Physical Properties
Molecular Weight: 285.322 g/mol	logS: -2.87357	SlogP: 2.3451	Reactive groups: 0

Topological Properties
Globularity: 0.128681	Sterimol/B1: 2.77379	Sterimol/B2: 3.14766	Sterimol/B3: 4.09383
Sterimol/B4: 7.79471	Sterimol/L: 13.0039

Surface and Volume Properties
Accessible surface: 482.181	Positive charged surface: 298.988	Negative charged surface: 183.193	Volume: 268
Hydrophobic surface: 400.666	Hydrophilic surface: 81.515

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

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.