MMsINC Database Search


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MMsINC code: MMs00528650

Type: Neutral
Formula: C₈H₇N₃O₆

SMILES:

Oc1c(NC(=O)C)cc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C8H7N3O6/c1-4(12)9-6-2-5(10(14)15)3-7(8(6)13)11(16)17/h2-3,13H,1H3,(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3234 kcal/mol

Physical Properties
Molecular Weight: 241.159 g/mol	logS: -2.81284	SlogP: 1.167	Reactive groups: 0

Topological Properties
Globularity: 0.0240373	Sterimol/B1: 2.38352	Sterimol/B2: 2.527	Sterimol/B3: 4.92126
Sterimol/B4: 5.60558	Sterimol/L: 12.0881

Surface and Volume Properties
Accessible surface: 400.632	Positive charged surface: 167.714	Negative charged surface: 232.918	Volume: 183.25
Hydrophobic surface: 159.107	Hydrophilic surface: 241.525

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

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.