MMsINC Database Search


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MMsINC code: MMs00791780

Type: Neutral
Formula: C₁₃H₈ClIN₂O₃

SMILES:

Ic1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl

InChI:

InChI=1/C13H8ClIN2O3/c14-10-7-8(17(19)20)5-6-12(10)16-13(18)9-3-1-2-4-11(9)15/h1-7H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.324 kcal/mol

Physical Properties
Molecular Weight: 402.575 g/mol	logS: -5.87091	SlogP: 4.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0133854	Sterimol/B1: 2.32832	Sterimol/B2: 3.38581	Sterimol/B3: 3.69028
Sterimol/B4: 6.79918	Sterimol/L: 15.7022

Surface and Volume Properties
Accessible surface: 500.413	Positive charged surface: 160.09	Negative charged surface: 340.323	Volume: 264.5
Hydrophobic surface: 401.116	Hydrophilic surface: 99.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.