MMsINC Database Search


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

MMsINC code: MMs00237755

Type: Neutral
Formula: C₁₈H₁₉FN₄

SMILES:

Fc1ccc(cc1)-c1nn2c(N=C(C)C(C)=C2N2CCCC2)c1

InChI:

InChI=1/C18H19FN4/c1-12-13(2)20-17-11-16(14-5-7-15(19)8-6-14)21-23(17)18(12)22-9-3-4-10-22/h5-8,11H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.698 kcal/mol

Physical Properties
Molecular Weight: 310.376 g/mol	logS: -4.42274	SlogP: 4.0795	Reactive groups: 0

Topological Properties
Globularity: 0.0452547	Sterimol/B1: 3.48228	Sterimol/B2: 3.53544	Sterimol/B3: 5.14424
Sterimol/B4: 6.57098	Sterimol/L: 14.9162

Surface and Volume Properties
Accessible surface: 553.543	Positive charged surface: 338.631	Negative charged surface: 214.912	Volume: 304.375
Hydrophobic surface: 508.225	Hydrophilic surface: 45.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.