MMsINC Database Search


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MMsINC code: MMs01382562

Type: Neutral
Formula: C₁₃H₉ClN₂O₄

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2ccccc2C(=O)N)cc1

InChI:

InChI=1/C13H9ClN2O4/c14-8-5-6-12(10(7-8)16(18)19)20-11-4-2-1-3-9(11)13(15)17/h1-7H,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1154 kcal/mol

Physical Properties
Molecular Weight: 292.678 g/mol	logS: -4.94423	SlogP: 3.1394	Reactive groups: 0

Topological Properties
Globularity: 0.175201	Sterimol/B1: 2.7445	Sterimol/B2: 3.81649	Sterimol/B3: 5.25539
Sterimol/B4: 6.42533	Sterimol/L: 13.7859

Surface and Volume Properties
Accessible surface: 469.608	Positive charged surface: 196.705	Negative charged surface: 272.903	Volume: 242
Hydrophobic surface: 307.989	Hydrophilic surface: 161.619

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.