MMsINC Database Search


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MMsINC code: MMs03180863

Type: Neutral
Formula: C₈H₁₁N₃O₅

SMILES:

O1C(CO)C(O)CC1N1N=CC(=O)NC1=O

InChI:

InChI=1/C8H11N3O5/c12-3-5-4(13)1-7(16-5)11-8(15)10-6(14)2-9-11/h2,4-5,7,12-13H,1,3H2,(H,10,14,15)/t4-,5+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1822 kcal/mol

Physical Properties
Molecular Weight: 229.192 g/mol	logS: -0.24263	SlogP: -2.0078	Reactive groups: 0

Topological Properties
Globularity: 0.167943	Sterimol/B1: 2.51284	Sterimol/B2: 4.03247	Sterimol/B3: 4.45063
Sterimol/B4: 5.52158	Sterimol/L: 12.2661

Surface and Volume Properties
Accessible surface: 404.929	Positive charged surface: 284.386	Negative charged surface: 120.543	Volume: 187.125
Hydrophobic surface: 141.043	Hydrophilic surface: 263.886

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.