MMsINC Database Search


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MMsINC code: MMs02435054

Type: Neutral
Formula: C₇H₁₃N₃O₄

SMILES:

O1CC(N=[N+]=[N-])C(OC)C(O)C1OC

InChI:

InChI=1/C7H13N3O4/c1-12-6-4(9-10-8)3-14-7(13-2)5(6)11/h4-7,11H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6315 kcal/mol

Physical Properties
Molecular Weight: 203.198 g/mol	logS: -0.01161	SlogP: 0.0439	Reactive groups: 1

Topological Properties
Globularity: 0.257334	Sterimol/B1: 2.32913	Sterimol/B2: 3.12314	Sterimol/B3: 4.21321
Sterimol/B4: 8.00006	Sterimol/L: 10.9398

Surface and Volume Properties
Accessible surface: 396.41	Positive charged surface: 303.857	Negative charged surface: 92.553	Volume: 180
Hydrophobic surface: 264.202	Hydrophilic surface: 132.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.