MMsINC Database Search


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MMsINC code: MMs02479608

Type: Neutral
Formula: C₁₃H₂₂N₄O₆

SMILES:

O1CC(O)C(O)C(O)C1NC=1N=C(OC)N(CC=1NC(=O)C)C

InChI:

InChI=1/C13H22N4O6/c1-6(18)14-7-4-17(2)13(22-3)16-11(7)15-12-10(21)9(20)8(19)5-23-12/h8-10,12,15,19-21H,4-5H2,1-3H3,(H,14,18)/t8-,9-,10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7114 kcal/mol

Physical Properties
Molecular Weight: 330.341 g/mol	logS: -0.18189	SlogP: -2.732	Reactive groups: 0

Topological Properties
Globularity: 0.0978022	Sterimol/B1: 2.00101	Sterimol/B2: 3.40913	Sterimol/B3: 4.34905
Sterimol/B4: 10.1567	Sterimol/L: 13.9737

Surface and Volume Properties
Accessible surface: 562.382	Positive charged surface: 448.641	Negative charged surface: 113.741	Volume: 294
Hydrophobic surface: 360.541	Hydrophilic surface: 201.841

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.