MMsINC Database Search


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MMsINC code: MMs03198223

Type: Neutral
Formula: C₁₂H₉N₃O₃

SMILES:

O\N=C(/c1ccc([N+](=O)[O-])cc1)\c1ccncc1

InChI:

InChI=1/C12H9N3O3/c16-14-12(10-5-7-13-8-6-10)9-1-3-11(4-2-9)15(17)18/h1-8,16H/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5426 kcal/mol

Physical Properties
Molecular Weight: 243.222 g/mol	logS: -2.805	SlogP: 2.2164	Reactive groups: 0

Topological Properties
Globularity: 0.047424	Sterimol/B1: 2.59987	Sterimol/B2: 3.03488	Sterimol/B3: 3.54981
Sterimol/B4: 5.9038	Sterimol/L: 13.8659

Surface and Volume Properties
Accessible surface: 436.002	Positive charged surface: 237.734	Negative charged surface: 198.269	Volume: 211.625
Hydrophobic surface: 270.362	Hydrophilic surface: 165.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.