MMsINC Database Search


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MMsINC code: MMs00016104

Type: Neutral
Formula: C₈H₁₂N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=NC(=NC1=O)N

InChI:

InChI=1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0300131 kcal/mol

Physical Properties
Molecular Weight: 244.207 g/mol	logS: -0.23416	SlogP: -2.796	Reactive groups: 0

Topological Properties
Globularity: 0.0999491	Sterimol/B1: 2.24982	Sterimol/B2: 3.59242	Sterimol/B3: 4.13757
Sterimol/B4: 5.43446	Sterimol/L: 12.6348

Surface and Volume Properties
Accessible surface: 416.999	Positive charged surface: 305.339	Negative charged surface: 111.659	Volume: 197.5
Hydrophobic surface: 103.138	Hydrophilic surface: 313.861

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00016105
ACROSORGANICS-ZINC03861768