MMsINC Database Search


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MMsINC code: MMs03177914

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O(C(=O)C([N+](=O)[O-])C(C)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C14H16N2O4/c1-8(13(16(18)19)14(17)20-3)12-9(2)15-11-7-5-4-6-10(11)12/h4-8,13,15H,1-3H3/t8-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3482 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -3.39385	SlogP: 2.39812	Reactive groups: 1

Topological Properties
Globularity: 0.0894083	Sterimol/B1: 2.38842	Sterimol/B2: 2.77633	Sterimol/B3: 4.86461
Sterimol/B4: 7.49187	Sterimol/L: 14.3347

Surface and Volume Properties
Accessible surface: 473.754	Positive charged surface: 273.516	Negative charged surface: 197.748	Volume: 254.125
Hydrophobic surface: 345.606	Hydrophilic surface: 128.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.