MMsINC Database Search


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

MMsINC code: MMs02199040

Type: Neutral
Formula: C₁₃H₂₀N₄O₃

SMILES:

O(CC(C)(C)C)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C13H20N4O3/c1-13(2,3)7-20-11-14-9-8(15(11)4)10(18)17(6)12(19)16(9)5/h7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.00915 kcal/mol

Physical Properties
Molecular Weight: 280.328 g/mol	logS: -2.27297	SlogP: 1.846	Reactive groups: 0

Topological Properties
Globularity: 0.0488922	Sterimol/B1: 2.37564	Sterimol/B2: 4.12684	Sterimol/B3: 4.87359
Sterimol/B4: 5.61485	Sterimol/L: 15.0644

Surface and Volume Properties
Accessible surface: 520.908	Positive charged surface: 413.984	Negative charged surface: 106.924	Volume: 272.625
Hydrophobic surface: 367.824	Hydrophilic surface: 153.084

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.