MMsINC Database Search


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MMsINC code: MMs02853635

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

O(C(=O)NCC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H10N2O4/c1-2-10-9(12)15-8-5-3-7(4-6-8)11(13)14/h3-6H,2H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6944 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -2.6897	SlogP: 1.7031	Reactive groups: 0

Topological Properties
Globularity: 0.036965	Sterimol/B1: 2.88826	Sterimol/B2: 2.9394	Sterimol/B3: 3.68213
Sterimol/B4: 3.71307	Sterimol/L: 14.6921

Surface and Volume Properties
Accessible surface: 420.816	Positive charged surface: 225.917	Negative charged surface: 194.899	Volume: 184.5
Hydrophobic surface: 253.287	Hydrophilic surface: 167.529

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.