MMsINC Database Search


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MMsINC code: MMs01085168

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O(CCC)c1ccc([N+](=O)[O-])cc1C(=O)N

InChI:

InChI=1/C10H12N2O4/c1-2-5-16-9-4-3-7(12(14)15)6-8(9)10(11)13/h3-4,6H,2,5H2,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9145 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -3.00659	SlogP: 1.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0181645	Sterimol/B1: 2.37688	Sterimol/B2: 2.38101	Sterimol/B3: 4.46414
Sterimol/B4: 5.69497	Sterimol/L: 13.9126

Surface and Volume Properties
Accessible surface: 424.858	Positive charged surface: 239.851	Negative charged surface: 185.007	Volume: 200.125
Hydrophobic surface: 226.009	Hydrophilic surface: 198.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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.