MMsINC Database Search


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

MMsINC code: MMs00854790

Type: Neutral
Formula: C₁₈H₁₈FN₅

SMILES:

Fc1ccc(cc1)C1Nc2n(nc(n2)N)C(C1)c1ccccc1C

InChI:

InChI=1/C18H18FN5/c1-11-4-2-3-5-14(11)16-10-15(12-6-8-13(19)9-7-12)21-18-22-17(20)23-24(16)18/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1758 kcal/mol

Physical Properties
Molecular Weight: 323.375 g/mol	logS: -5.25352	SlogP: 3.64512	Reactive groups: 0

Topological Properties
Globularity: 0.277791	Sterimol/B1: 2.50282	Sterimol/B2: 2.55866	Sterimol/B3: 5.7318
Sterimol/B4: 8.91384	Sterimol/L: 13.4996

Surface and Volume Properties
Accessible surface: 540.24	Positive charged surface: 325.562	Negative charged surface: 214.678	Volume: 300.5
Hydrophobic surface: 394.915	Hydrophilic surface: 145.325

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