MMsINC Database Search


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MMsINC code: MMs03137694

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

O(C(=O)Nc1ccc([N+](=O)[O-])cc1C)C

InChI:

InChI=1/C9H10N2O4/c1-6-5-7(11(13)14)3-4-8(6)10-9(12)15-2/h3-5H,1-2H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3439 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -2.61449	SlogP: 2.08152	Reactive groups: 0

Topological Properties
Globularity: 0.0216177	Sterimol/B1: 1.969	Sterimol/B2: 2.48519	Sterimol/B3: 2.66077
Sterimol/B4: 6.88822	Sterimol/L: 13.8267

Surface and Volume Properties
Accessible surface: 401.874	Positive charged surface: 230.436	Negative charged surface: 171.438	Volume: 183.375
Hydrophobic surface: 266.518	Hydrophilic surface: 135.356

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.