MMsINC Database Search


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MMsINC code: MMs02415502

Type: Neutral
Formula: C₁₅H₂₀N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(OC3CCCC3)c2nc1

InChI:

InChI=1/C15H20N4O5/c20-5-9-11(21)12(22)15(24-9)19-7-18-10-13(19)16-6-17-14(10)23-8-3-1-2-4-8/h6-9,11-12,15,20-22H,1-5H2/t9-,11+,12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.126 kcal/mol

Physical Properties
Molecular Weight: 336.348 g/mol	logS: -2.2481	SlogP: -0.1453	Reactive groups: 0

Topological Properties
Globularity: 0.0524034	Sterimol/B1: 2.51793	Sterimol/B2: 2.64215	Sterimol/B3: 4.38784
Sterimol/B4: 6.976	Sterimol/L: 16.4398

Surface and Volume Properties
Accessible surface: 568.281	Positive charged surface: 449.931	Negative charged surface: 118.35	Volume: 296.875
Hydrophobic surface: 344.173	Hydrophilic surface: 224.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.