MMsINC Database Search


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MMsINC code: MMs00110072

Type: Neutral
Formula: C₁₃H₈N₂O₃

SMILES:

o1c2c(nc1-c1ccc([N+](=O)[O-])cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4892 kcal/mol

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

Topological Properties
Globularity: 4.11401e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10397	Sterimol/B3: 3.25684
Sterimol/B4: 4.65762	Sterimol/L: 15.0303

Surface and Volume Properties
Accessible surface: 443.354	Positive charged surface: 197.22	Negative charged surface: 246.134	Volume: 211.75
Hydrophobic surface: 321.232	Hydrophilic surface: 122.122

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.