MMsINC Database Search


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MMsINC code: MMs01079398

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₄

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C13H8Cl2N2O4/c14-7-1-3-11(10(15)5-7)16-13(19)9-6-8(17(20)21)2-4-12(9)18/h1-6,18H,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2748 kcal/mol

Physical Properties
Molecular Weight: 327.123 g/mol	logS: -5.25173	SlogP: 3.8595	Reactive groups: 0

Topological Properties
Globularity: 0.0154638	Sterimol/B1: 2.73302	Sterimol/B2: 2.73764	Sterimol/B3: 4.44139
Sterimol/B4: 5.20153	Sterimol/L: 15.7642

Surface and Volume Properties
Accessible surface: 507.291	Positive charged surface: 177.362	Negative charged surface: 329.929	Volume: 255.625
Hydrophobic surface: 354.098	Hydrophilic surface: 153.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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.