MMsINC Database Search


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MMsINC code: MMs02374201

Type: Neutral
Formula: C₁₃H₂₀N₆O₃

SMILES:

O(C(C)(C)C)C(=O)N(O)CCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C13H20N6O3/c1-13(2,3)22-12(20)19(21)6-4-5-18-8-17-9-10(14)15-7-16-11(9)18/h7-8,21H,4-6H2,1-3H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9742 kcal/mol

Physical Properties
Molecular Weight: 308.342 g/mol	logS: -2.63427	SlogP: 1.6913	Reactive groups: 0

Topological Properties
Globularity: 0.0950444	Sterimol/B1: 3.1024	Sterimol/B2: 3.88068	Sterimol/B3: 4.91131
Sterimol/B4: 5.03859	Sterimol/L: 16.1167

Surface and Volume Properties
Accessible surface: 569.162	Positive charged surface: 426.832	Negative charged surface: 142.33	Volume: 285.75
Hydrophobic surface: 288.831	Hydrophilic surface: 280.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.