MMsINC Database Search


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MMsINC code: MMs02363184

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O=C(NCc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C9H10N2O3/c1-7(12)10-6-8-2-4-9(5-3-8)11(13)14/h2-5H,6H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4085 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -2.3286	SlogP: 1.4973	Reactive groups: 0

Topological Properties
Globularity: 0.0920041	Sterimol/B1: 2.09074	Sterimol/B2: 3.61496	Sterimol/B3: 3.62285
Sterimol/B4: 4.24797	Sterimol/L: 13.5246

Surface and Volume Properties
Accessible surface: 399.653	Positive charged surface: 199.246	Negative charged surface: 200.406	Volume: 176.25
Hydrophobic surface: 258.842	Hydrophilic surface: 140.811

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