MMsINC Database Search


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MMsINC code: MMs02419663

Type: Neutral
Formula: C₁₂H₁₆N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)ncnc2OCC

InChI:

InChI=1/C12H16N4O5/c1-2-20-11-7-10(13-4-14-11)15-5-16(7)12-9(19)8(18)6(3-17)21-12/h4-6,8-9,12,17-19H,2-3H2,1H3/t6-,8+,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2571 kcal/mol

Physical Properties
Molecular Weight: 296.283 g/mol	logS: -1.61939	SlogP: -1.068	Reactive groups: 0

Topological Properties
Globularity: 0.0777961	Sterimol/B1: 1.97657	Sterimol/B2: 2.55444	Sterimol/B3: 4.03792
Sterimol/B4: 8.00573	Sterimol/L: 13.0291

Surface and Volume Properties
Accessible surface: 483.891	Positive charged surface: 366.067	Negative charged surface: 117.823	Volume: 256
Hydrophobic surface: 228.969	Hydrophilic surface: 254.922

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

MMs02419664
NCID-ZINC04963033