MMsINC Database Search


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MMsINC code: MMs00749159

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O=[N+]([O-])C([N+](=O)[O-])C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12N2O4/c17-15(18)14(16(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9477 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -4.46452	SlogP: 2.698	Reactive groups: 1

Topological Properties
Globularity: 0.292062	Sterimol/B1: 2.13496	Sterimol/B2: 3.53337	Sterimol/B3: 3.89799
Sterimol/B4: 7.26077	Sterimol/L: 11.7101

Surface and Volume Properties
Accessible surface: 453.332	Positive charged surface: 194.348	Negative charged surface: 258.984	Volume: 238.125
Hydrophobic surface: 324.026	Hydrophilic surface: 129.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.