MMsINC Database Search


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MMsINC code: MMs00531857

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

OCCNC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H12N2O4/c13-6-5-11-10(14)7-8-1-3-9(4-2-8)12(15)16/h1-4,13H,5-7H2,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5192 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -2.18017	SlogP: 0.24577	Reactive groups: 0

Topological Properties
Globularity: 0.0618577	Sterimol/B1: 2.41801	Sterimol/B2: 3.00413	Sterimol/B3: 3.44189
Sterimol/B4: 4.80647	Sterimol/L: 14.9844

Surface and Volume Properties
Accessible surface: 443.814	Positive charged surface: 266.866	Negative charged surface: 176.948	Volume: 200.125
Hydrophobic surface: 267.283	Hydrophilic surface: 176.531

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.