MMsINC Database Search


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MMsINC code: MMs02437932

Type: Neutral
Formula: C₈H₁₁N₃O₇

SMILES:

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

InChI:

InChI=1/C8H11N3O7/c12-1-2-3(13)4(14)5(18-2)11-7(16)9-6(15)10-8(11)17/h2-5,12-14H,1H2,(H2,9,10,15,16,17)/t2-,3-,4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8334 kcal/mol

Physical Properties
Molecular Weight: 261.19 g/mol	logS: 0.11643	SlogP: -2.7198	Reactive groups: 0

Topological Properties
Globularity: 0.163854	Sterimol/B1: 3.55054	Sterimol/B2: 3.70924	Sterimol/B3: 3.90415
Sterimol/B4: 4.97943	Sterimol/L: 11.8243

Surface and Volume Properties
Accessible surface: 401.23	Positive charged surface: 283.464	Negative charged surface: 117.766	Volume: 194.625
Hydrophobic surface: 97.5045	Hydrophilic surface: 303.7255

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.