MMsINC Database Search


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

MMsINC code: MMs00128250

Type: Neutral
Formula: C₁₃H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)=C)N(C)C)C

InChI:

InChI=1/C13H19N5O2/c1-8(2)7-18-9-10(14-12(18)15(3)4)16(5)13(20)17(6)11(9)19/h1,7H2,2-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5172 kcal/mol

Physical Properties
Molecular Weight: 277.328 g/mol	logS: -1.73066	SlogP: 1.4334	Reactive groups: 0

Topological Properties
Globularity: 0.13677	Sterimol/B1: 2.46978	Sterimol/B2: 2.53908	Sterimol/B3: 4.62925
Sterimol/B4: 8.38225	Sterimol/L: 12.2771

Surface and Volume Properties
Accessible surface: 497.128	Positive charged surface: 411.002	Negative charged surface: 86.1257	Volume: 269.75
Hydrophobic surface: 388.3	Hydrophilic surface: 108.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.