MMsINC Database Search


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

MMsINC code: MMs01745736

Type: Neutral
Formula: C₁₆H₁₇FN₄O

SMILES:

Fc1cc2c3ncnc(N4CC(OC(C4)C)C)c3[nH]c2cc1

InChI:

InChI=1/C16H17FN4O/c1-9-6-21(7-10(2)22-9)16-15-14(18-8-19-16)12-5-11(17)3-4-13(12)20-15/h3-5,8-10,20H,6-7H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3275 kcal/mol

Physical Properties
Molecular Weight: 300.337 g/mol	logS: -3.87267	SlogP: 2.8638	Reactive groups: 0

Topological Properties
Globularity: 0.0446077	Sterimol/B1: 2.75414	Sterimol/B2: 3.896	Sterimol/B3: 4.64203
Sterimol/B4: 6.05387	Sterimol/L: 15.8489

Surface and Volume Properties
Accessible surface: 530.083	Positive charged surface: 347.142	Negative charged surface: 176.676	Volume: 276.25
Hydrophobic surface: 393.036	Hydrophilic surface: 137.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.