MMsINC Database Search


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

MMsINC code: MMs00566846

Type: Tautomer
Formula: C₁₈H₁₉FN₄

SMILES:

Fc1ccc(N2CCN(CC2)Cc2nc3n(c2)C=CC=C3)cc1

InChI:

InChI=1/C18H19FN4/c19-15-4-6-17(7-5-15)22-11-9-21(10-12-22)13-16-14-23-8-2-1-3-18(23)20-16/h1-8,14H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.046 kcal/mol

Physical Properties
Molecular Weight: 310.376 g/mol	logS: -2.80566	SlogP: 3.1083	Reactive groups: 0

Topological Properties
Globularity: 0.0752792	Sterimol/B1: 2.59431	Sterimol/B2: 3.70559	Sterimol/B3: 3.71857
Sterimol/B4: 6.55113	Sterimol/L: 17.0741

Surface and Volume Properties
Accessible surface: 559.587	Positive charged surface: 351.382	Negative charged surface: 208.204	Volume: 300.25
Hydrophobic surface: 511.72	Hydrophilic surface: 47.867

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:

Parent related molecule:

MMs00566845
CHEMBLOCK-ZINC04628996