MMsINC Database Search


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MMsINC code: MMs02398389

Type: Neutral
Formula: C₁₂H₁₈N₄O₆

SMILES:

O(C(n1c2ncncc2nc1)C(O)C(O)C(O)C(O)CO)C

InChI:

InChI=1/C12H18N4O6/c1-22-12(10(21)9(20)8(19)7(18)3-17)16-5-15-6-2-13-4-14-11(6)16/h2,4-5,7-10,12,17-21H,3H2,1H3/t7-,8-,9-,10+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.946 kcal/mol

Physical Properties
Molecular Weight: 314.298 g/mol	logS: -0.37662	SlogP: -2.4973	Reactive groups: 0

Topological Properties
Globularity: 0.11033	Sterimol/B1: 2.42297	Sterimol/B2: 2.5277	Sterimol/B3: 4.66683
Sterimol/B4: 7.78054	Sterimol/L: 15.8955

Surface and Volume Properties
Accessible surface: 523.958	Positive charged surface: 409.089	Negative charged surface: 114.869	Volume: 273.125
Hydrophobic surface: 270.798	Hydrophilic surface: 253.16

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 9	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.