MMsINC Database Search


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

MMsINC code: MMs01742448

Type: Neutral
Formula: C₁₆H₁₇FN₄

SMILES:

Fc1cc2c3ncnc(N4CC(CCC4)C)c3[nH]c2cc1

InChI:

InChI=1/C16H17FN4/c1-10-3-2-6-21(8-10)16-15-14(18-9-19-16)12-7-11(17)4-5-13(12)20-15/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3539 kcal/mol

Physical Properties
Molecular Weight: 284.338 g/mol	logS: -3.88269	SlogP: 3.4865	Reactive groups: 0

Topological Properties
Globularity: 0.0329155	Sterimol/B1: 2.58229	Sterimol/B2: 3.66432	Sterimol/B3: 4.93341
Sterimol/B4: 4.96801	Sterimol/L: 15.8529

Surface and Volume Properties
Accessible surface: 505.804	Positive charged surface: 338.386	Negative charged surface: 161.449	Volume: 267.875
Hydrophobic surface: 397.311	Hydrophilic surface: 108.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.