MMsINC Database Search


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MMsINC code: MMs02456335

Type: Neutral
Formula: C₇H₁₃N₃O₄

SMILES:

O1C(C)C(N=[N+]=[N-])C(O)C(O)C1OC

InChI:

InChI=1/C7H13N3O4/c1-3-4(9-10-8)5(11)6(12)7(13-2)14-3/h3-7,11-12H,1-2H3/t3-,4-,5+,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1363 kcal/mol

Physical Properties
Molecular Weight: 203.198 g/mol	logS: 0.00636	SlogP: -0.2217	Reactive groups: 1

Topological Properties
Globularity: 0.14122	Sterimol/B1: 2.41822	Sterimol/B2: 3.05079	Sterimol/B3: 3.28409
Sterimol/B4: 6.99302	Sterimol/L: 12.1684

Surface and Volume Properties
Accessible surface: 385.454	Positive charged surface: 265.466	Negative charged surface: 119.988	Volume: 176
Hydrophobic surface: 197.923	Hydrophilic surface: 187.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.