MMsINC Database Search


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MMsINC code: MMs00555549

Type: Neutral
Formula: C₉H₈N₄O₅

SMILES:

O=C(NC(=N)C([N+](=O)[O-])[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C9H8N4O5/c10-7(9(12(15)16)13(17)18)11-8(14)6-4-2-1-3-5-6/h1-5,9H,(H2,10,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.203 kcal/mol

Physical Properties
Molecular Weight: 252.186 g/mol	logS: -3.52123	SlogP: 0.27317	Reactive groups: 1

Topological Properties
Globularity: 0.0326877	Sterimol/B1: 2.94961	Sterimol/B2: 3.3343	Sterimol/B3: 3.81019
Sterimol/B4: 4.48486	Sterimol/L: 13.8205

Surface and Volume Properties
Accessible surface: 419.109	Positive charged surface: 153.3	Negative charged surface: 265.809	Volume: 198.75
Hydrophobic surface: 199.376	Hydrophilic surface: 219.733

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.