MMsINC Database Search


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MMsINC code: MMs02254462

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O(C(=O)C([N+](=O)[O-])Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C13H14N2O4/c1-2-19-13(16)12(15(17)18)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14H,2,7H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9244 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -3.2059	SlogP: 1.91877	Reactive groups: 1

Topological Properties
Globularity: 0.0529364	Sterimol/B1: 2.75516	Sterimol/B2: 3.32994	Sterimol/B3: 4.20468
Sterimol/B4: 6.89121	Sterimol/L: 14.411

Surface and Volume Properties
Accessible surface: 489.833	Positive charged surface: 274.482	Negative charged surface: 211.368	Volume: 240.125
Hydrophobic surface: 326.041	Hydrophilic surface: 163.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.