MMsINC Database Search


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MMsINC code: MMs03342409

Type: Neutral
Formula: C₁₅H₉ClN₂O₃

SMILES:

Clc1cc(\C=C(/C#N)\c2ccc([N+](=O)[O-])cc2)c(O)cc1

InChI:

InChI=1/C15H9ClN2O3/c16-13-3-6-15(19)11(8-13)7-12(9-17)10-1-4-14(5-2-10)18(20)21/h1-8,19H/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0634 kcal/mol

Physical Properties
Molecular Weight: 300.701 g/mol	logS: -5.18169	SlogP: 4.01798	Reactive groups: 0

Topological Properties
Globularity: 0.184403	Sterimol/B1: 3.30946	Sterimol/B2: 4.67443	Sterimol/B3: 5.50521
Sterimol/B4: 6.20378	Sterimol/L: 12.5344

Surface and Volume Properties
Accessible surface: 483.554	Positive charged surface: 191.267	Negative charged surface: 292.287	Volume: 258.625
Hydrophobic surface: 284.478	Hydrophilic surface: 199.076

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.