MMsINC Database Search


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MMsINC code: MMs03546750

Type: Neutral
Formula: C₉H₇N₃O₃

SMILES:

O=Nn1cc(c2c1cccc2)C[N+](=O)[O-]

InChI:

InChI=1/C9H7N3O3/c13-10-11-5-7(6-12(14)15)8-3-1-2-4-9(8)11/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.097 kcal/mol

Physical Properties
Molecular Weight: 205.173 g/mol	logS: -2.8424	SlogP: 2.2139	Reactive groups: 1

Topological Properties
Globularity: 0.066456	Sterimol/B1: 2.48148	Sterimol/B2: 2.62438	Sterimol/B3: 3.39426
Sterimol/B4: 7.59543	Sterimol/L: 11.3239

Surface and Volume Properties
Accessible surface: 377.031	Positive charged surface: 135.136	Negative charged surface: 237.746	Volume: 172.75
Hydrophobic surface: 270.719	Hydrophilic surface: 106.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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.