MMsINC Database Search


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MMsINC code: MMs02459789

Type: Neutral
Formula: C₁₁H₁₆N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2NC=NC(c2nc1)CO

InChI:

InChI=1/C11H16N4O5/c16-1-5-7-10(13-3-12-5)15(4-14-7)11-9(19)8(18)6(2-17)20-11/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6+,8-,9+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.23 kcal/mol

Physical Properties
Molecular Weight: 284.272 g/mol	logS: -0.02488	SlogP: -1.8272	Reactive groups: 0

Topological Properties
Globularity: 0.115217	Sterimol/B1: 2.40256	Sterimol/B2: 2.5781	Sterimol/B3: 4.05892
Sterimol/B4: 5.41067	Sterimol/L: 13.7957

Surface and Volume Properties
Accessible surface: 470.029	Positive charged surface: 370.14	Negative charged surface: 99.889	Volume: 241.75
Hydrophobic surface: 209.521	Hydrophilic surface: 260.508

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.