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MMsINC code: MMs03708467

Type: Neutral
Formula: C₁₄H₂₃N₅O₅

SMILES:

O=C1N(CC(OCC)OCC)C(=Nc2n(cnc12)COCCO)N

InChI:

InChI=1/C14H23N5O5/c1-3-23-10(24-4-2)7-19-13(21)11-12(17-14(19)15)18(8-16-11)9-22-6-5-20/h8,10,20H,3-7,9H2,1-2H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7488 kcal/mol

Physical Properties
Molecular Weight: 341.368 g/mol	logS: -1.46111	SlogP: -0.083	Reactive groups: 0

Topological Properties
Globularity: 0.100076	Sterimol/B1: 2.12573	Sterimol/B2: 2.35088	Sterimol/B3: 6.0441
Sterimol/B4: 7.74405	Sterimol/L: 16.5022

Surface and Volume Properties
Accessible surface: 621.194	Positive charged surface: 491.142	Negative charged surface: 130.052	Volume: 312
Hydrophobic surface: 406.379	Hydrophilic surface: 214.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.