MMsINC Database Search


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

MMsINC code: MMs00267553

Type: Neutral
Formula: C₁₆H₁₉FN₆O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCCN)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H19FN6O2/c1-21-13-12(14(24)22(2)16(21)25)23(15(20-13)19-8-7-18)9-10-3-5-11(17)6-4-10/h3-6H,7-9,18H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.92924 kcal/mol

Physical Properties
Molecular Weight: 346.366 g/mol	logS: -2.84077	SlogP: 1.3493	Reactive groups: 0

Topological Properties
Globularity: 0.106235	Sterimol/B1: 2.12042	Sterimol/B2: 2.62451	Sterimol/B3: 4.86362
Sterimol/B4: 10.5425	Sterimol/L: 14.8237

Surface and Volume Properties
Accessible surface: 580.383	Positive charged surface: 424.693	Negative charged surface: 155.689	Volume: 312.75
Hydrophobic surface: 413.071	Hydrophilic surface: 167.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00267554
ASINEX-ZINC02284808