MMsINC Database Search


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MMsINC code: MMs01725527

Type: Neutral
Formula: C₁₃H₂₀N₆O₄

SMILES:

O=C1NC(=Nc2n(cnc12)COCCOC(=O)C(N)C(C)C)N

InChI:

InChI=1/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1937 kcal/mol

Physical Properties
Molecular Weight: 324.341 g/mol	logS: -1.77949	SlogP: -0.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0463723	Sterimol/B1: 2.5317	Sterimol/B2: 2.86734	Sterimol/B3: 4.34189
Sterimol/B4: 7.15992	Sterimol/L: 17.081

Surface and Volume Properties
Accessible surface: 583.254	Positive charged surface: 420.36	Negative charged surface: 162.894	Volume: 291.625
Hydrophobic surface: 275.493	Hydrophilic surface: 307.761

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.