MMsINC Database Search


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MMsINC code: MMs00283561

Type: Neutral
Formula: C₁₃H₈N₂O₃

SMILES:

o1c2cc([N+](=O)[O-])ccc2nc1-c1ccccc1

InChI:

InChI=1/C13H8N2O3/c16-15(17)10-6-7-11-12(8-10)18-13(14-11)9-4-2-1-3-5-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4054 kcal/mol

Physical Properties
Molecular Weight: 240.218 g/mol	logS: -5.49078	SlogP: 3.403	Reactive groups: 0

Topological Properties
Globularity: 1.16949e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09883	Sterimol/B3: 3.76104
Sterimol/B4: 4.45906	Sterimol/L: 15.4457

Surface and Volume Properties
Accessible surface: 441.169	Positive charged surface: 197.274	Negative charged surface: 243.895	Volume: 213.25
Hydrophobic surface: 321.298	Hydrophilic surface: 119.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.