MMsINC Database Search


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MMsINC code: MMs00599634

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8265 kcal/mol

Physical Properties
Molecular Weight: 311.124 g/mol	logS: -5.61368	SlogP: 4.1539	Reactive groups: 0

Topological Properties
Globularity: 0.0168752	Sterimol/B1: 2.15768	Sterimol/B2: 3.32866	Sterimol/B3: 4.22555
Sterimol/B4: 5.9351	Sterimol/L: 14.6974

Surface and Volume Properties
Accessible surface: 483.768	Positive charged surface: 164.877	Negative charged surface: 318.89	Volume: 247
Hydrophobic surface: 379.307	Hydrophilic surface: 104.461

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.