MMsINC Database Search


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MMsINC code: MMs02494905

Type: Neutral
Formula: C₉H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NO

InChI:

InChI=1/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8999 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: 0.1242	SlogP: -2.248	Reactive groups: 0

Topological Properties
Globularity: 0.0744625	Sterimol/B1: 3.31661	Sterimol/B2: 3.35899	Sterimol/B3: 3.5063
Sterimol/B4: 5.85953	Sterimol/L: 13.0686

Surface and Volume Properties
Accessible surface: 434.128	Positive charged surface: 280.854	Negative charged surface: 153.273	Volume: 209.25
Hydrophobic surface: 140.517	Hydrophilic surface: 293.611

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.