MMsINC Database Search


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MMsINC code: MMs02390175

Type: Neutral
Formula: C₈H₁₂N₄O₄

SMILES:

O1C(CO)C(O)CC1N1C=NC(=NC1=O)N

InChI:

InChI=1/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4829 kcal/mol

Physical Properties
Molecular Weight: 228.208 g/mol	logS: -0.63847	SlogP: -1.7668	Reactive groups: 0

Topological Properties
Globularity: 0.0929203	Sterimol/B1: 3.07793	Sterimol/B2: 3.55168	Sterimol/B3: 3.73446
Sterimol/B4: 5.1078	Sterimol/L: 11.8314

Surface and Volume Properties
Accessible surface: 397.707	Positive charged surface: 288.111	Negative charged surface: 109.596	Volume: 189
Hydrophobic surface: 123.337	Hydrophilic surface: 274.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.