MMsINC Database Search


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MMsINC code: MMs02390590

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc(OC)ncc2nc1

InChI:

InChI=1/C11H14N4O5/c1-19-11-12-2-5-9(14-11)15(4-13-5)10-8(18)7(17)6(3-16)20-10/h2,4,6-8,10,16-18H,3H2,1H3/t6-,7+,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.108 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -1.58266	SlogP: -1.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0551504	Sterimol/B1: 3.0656	Sterimol/B2: 3.10407	Sterimol/B3: 3.53267
Sterimol/B4: 5.11064	Sterimol/L: 14.873

Surface and Volume Properties
Accessible surface: 471.241	Positive charged surface: 377.937	Negative charged surface: 93.3042	Volume: 236.25
Hydrophobic surface: 264.383	Hydrophilic surface: 206.858

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.