MMsINC Database Search


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MMsINC code: MMs02455762

Type: Neutral
Formula: C₈H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1CNC(=NC1=O)N

InChI:

InChI=1/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.43733 kcal/mol

Physical Properties
Molecular Weight: 246.223 g/mol	logS: 0.65344	SlogP: -3.2772	Reactive groups: 0

Topological Properties
Globularity: 0.172795	Sterimol/B1: 2.87257	Sterimol/B2: 3.69717	Sterimol/B3: 4.67032
Sterimol/B4: 4.67616	Sterimol/L: 12.0115

Surface and Volume Properties
Accessible surface: 420.834	Positive charged surface: 307.021	Negative charged surface: 113.812	Volume: 201.375
Hydrophobic surface: 103.667	Hydrophilic surface: 317.167

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.