MMsINC Database Search


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MMsINC code: MMs03420230

Type: Neutral
Formula: C₁₃H₁₇N₅O₅

SMILES:

O(C(=O)C)CC(OCn1c2nc(ncc2nc1)N)COC(=O)C

InChI:

InChI=1/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-11-3-15-13(14)17-12(11)18/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0104 kcal/mol

Physical Properties
Molecular Weight: 323.309 g/mol	logS: -2.36777	SlogP: 0.1438	Reactive groups: 0

Topological Properties
Globularity: 0.143593	Sterimol/B1: 2.35921	Sterimol/B2: 3.93409	Sterimol/B3: 4.57498
Sterimol/B4: 7.17019	Sterimol/L: 16.1356

Surface and Volume Properties
Accessible surface: 577	Positive charged surface: 416.279	Negative charged surface: 160.722	Volume: 286.375
Hydrophobic surface: 351.21	Hydrophilic surface: 225.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.