MMsINC Database Search


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MMsINC code: MMs00614736

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)=93.5863 kcal/mol

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

Topological Properties
Globularity: 0.0773014	Sterimol/B1: 2.46106	Sterimol/B2: 4.50888	Sterimol/B3: 4.73882
Sterimol/B4: 4.96678	Sterimol/L: 15.7618

Surface and Volume Properties
Accessible surface: 504.908	Positive charged surface: 192.83	Negative charged surface: 312.078	Volume: 258.125
Hydrophobic surface: 327.148	Hydrophilic surface: 177.76

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.