MMsINC Database Search


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MMsINC code: MMs02452056

Type: Neutral
Formula: C₁₅H₂₃N₅O₄

SMILES:

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

InChI:

InChI=1/C15H23N5O4/c1-19(2)13-10-14(17-7-16-13)20(8-18-10)15-12(23-5)11(22-4)9(24-15)6-21-3/h7-9,11-12,15H,6H2,1-5H3/t9-,11+,12+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.591 kcal/mol

Physical Properties
Molecular Weight: 337.38 g/mol	logS: -2.20475	SlogP: 0.5616	Reactive groups: 0

Topological Properties
Globularity: 0.043533	Sterimol/B1: 2.59238	Sterimol/B2: 3.85692	Sterimol/B3: 5.3817
Sterimol/B4: 6.59384	Sterimol/L: 15.6865

Surface and Volume Properties
Accessible surface: 584.534	Positive charged surface: 537.155	Negative charged surface: 47.3783	Volume: 318
Hydrophobic surface: 491.224	Hydrophilic surface: 93.31

Pharmacophoric Properties
Hydrogen bond donors: 0	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.