MMsINC Database Search


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MMsINC code: MMs00024998

Type: Neutral
Formula: C₉H₉N₃O₃

SMILES:

OCCNc1ccc([N+](=O)[O-])cc1C#N

InChI:

InChI=1/C9H9N3O3/c10-6-7-5-8(12(14)15)1-2-9(7)11-3-4-13/h1-2,5,11,13H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1794 kcal/mol

Physical Properties
Molecular Weight: 207.189 g/mol	logS: -2.11996	SlogP: 0.870684	Reactive groups: 0

Topological Properties
Globularity: 0.0249318	Sterimol/B1: 2.48362	Sterimol/B2: 2.58297	Sterimol/B3: 2.73704
Sterimol/B4: 6.89618	Sterimol/L: 13.0355

Surface and Volume Properties
Accessible surface: 406.796	Positive charged surface: 216.293	Negative charged surface: 190.503	Volume: 183.375
Hydrophobic surface: 188.639	Hydrophilic surface: 218.157

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.