MMsINC Database Search


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

MMsINC code: MMs02641818

Type: Neutral
Formula: C₁₅H₁₃FN₆

SMILES:

Fc1ccc(cc1)C1n2nnnc2NC(C1)c1cccnc1

InChI:

InChI=1/C15H13FN6/c16-12-5-3-10(4-6-12)14-8-13(11-2-1-7-17-9-11)18-15-19-20-21-22(14)15/h1-7,9,13-14H,8H2,(H,18,19,21)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1486 kcal/mol

Physical Properties
Molecular Weight: 296.309 g/mol	logS: -2.55092	SlogP: 2.5445	Reactive groups: 0

Topological Properties
Globularity: 0.174397	Sterimol/B1: 2.80987	Sterimol/B2: 3.36519	Sterimol/B3: 4.55624
Sterimol/B4: 6.54403	Sterimol/L: 13.7248

Surface and Volume Properties
Accessible surface: 484.761	Positive charged surface: 255.758	Negative charged surface: 195.46	Volume: 261.875
Hydrophobic surface: 391.871	Hydrophilic surface: 92.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.