MMsINC Database Search


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MMsINC code: MMs01074228

Type: Neutral
Formula: C₁₄H₈N₂O₄

SMILES:

O=C1N(C(=O)c2c1c([N+](=O)[O-])ccc2)c1ccccc1

InChI:

InChI=1/C14H8N2O4/c17-13-10-7-4-8-11(16(19)20)12(10)14(18)15(13)9-5-2-1-3-6-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9827 kcal/mol

Physical Properties
Molecular Weight: 268.228 g/mol	logS: -4.54882	SlogP: 2.3954	Reactive groups: 0

Topological Properties
Globularity: 4.28441e-07	Sterimol/B1: 2.09714	Sterimol/B2: 2.099	Sterimol/B3: 4.63899
Sterimol/B4: 4.69294	Sterimol/L: 13.8043

Surface and Volume Properties
Accessible surface: 441.417	Positive charged surface: 195.638	Negative charged surface: 245.779	Volume: 227.125
Hydrophobic surface: 308.579	Hydrophilic surface: 132.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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.