MMsINC Database Search


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MMsINC code: MMs03372260

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₃

SMILES:

Clc1cc(\N=C\c2cccc([N+](=O)[O-])c2O)cc(Cl)c1

InChI:

InChI=1/C13H8Cl2N2O3/c14-9-4-10(15)6-11(5-9)16-7-8-2-1-3-12(13(8)18)17(19)20/h1-7,18H/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5374 kcal/mol

Physical Properties
Molecular Weight: 311.124 g/mol	logS: -5.20648	SlogP: 4.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0312417	Sterimol/B1: 2.66534	Sterimol/B2: 2.80394	Sterimol/B3: 3.84742
Sterimol/B4: 6.3483	Sterimol/L: 14.6003

Surface and Volume Properties
Accessible surface: 500.834	Positive charged surface: 181.099	Negative charged surface: 319.735	Volume: 250.5
Hydrophobic surface: 382.773	Hydrophilic surface: 118.061

Pharmacophoric Properties
Hydrogen bond donors: 1	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.