MMsINC Database Search


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MMsINC code: MMs02407367

Type: Neutral
Formula: C₉H₁₁N₃O₈

SMILES:

O1C(CO)C(O)C(O)C1N1C=C([N+](=O)[O-])C(=O)NC1=O

InChI:

InChI=1/C9H11N3O8/c13-2-4-5(14)6(15)8(20-4)11-1-3(12(18)19)7(16)10-9(11)17/h1,4-6,8,13-15H,2H2,(H,10,16,17)/t4-,5+,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4458 kcal/mol

Physical Properties
Molecular Weight: 289.2 g/mol	logS: -0.69791	SlogP: -2.9047	Reactive groups: 1

Topological Properties
Globularity: 0.0833642	Sterimol/B1: 3.04801	Sterimol/B2: 3.75069	Sterimol/B3: 4.32526
Sterimol/B4: 5.65082	Sterimol/L: 12.3599

Surface and Volume Properties
Accessible surface: 441.234	Positive charged surface: 253.783	Negative charged surface: 187.45	Volume: 217
Hydrophobic surface: 113.594	Hydrophilic surface: 327.64

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.