MMsINC Database Search


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MMsINC code: MMs03481969

Type: Neutral
Formula: C₁₄H₂₁N₅O₅

SMILES:

O1C(COC)C(OC)C(OC)C1n1c2ncnc(NOC)c2nc1

InChI:

InChI=1/C14H21N5O5/c1-20-5-8-10(21-2)11(22-3)14(24-8)19-7-17-9-12(18-23-4)15-6-16-13(9)19/h6-8,10-11,14H,5H2,1-4H3,(H,15,16,18)/t8-,10-,11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.295 kcal/mol

Physical Properties
Molecular Weight: 339.352 g/mol	logS: -2.14679	SlogP: 0.4689	Reactive groups: 0

Topological Properties
Globularity: 0.0454031	Sterimol/B1: 2.23682	Sterimol/B2: 3.12159	Sterimol/B3: 3.67197
Sterimol/B4: 8.88141	Sterimol/L: 17.6147

Surface and Volume Properties
Accessible surface: 595.877	Positive charged surface: 527.374	Negative charged surface: 68.5036	Volume: 310.875
Hydrophobic surface: 463.782	Hydrophilic surface: 132.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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.