MMsINC Database Search


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MMsINC code: MMs00067024

Type: Neutral
Formula: C₁₃H₉ClN₂O₃

SMILES:

Clc1ccc(\N=C\c2cc([N+](=O)[O-])ccc2O)cc1

InChI:

InChI=1/C13H9ClN2O3/c14-10-1-3-11(4-2-10)15-8-9-7-12(16(18)19)5-6-13(9)17/h1-8,17H/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7794 kcal/mol

Physical Properties
Molecular Weight: 276.679 g/mol	logS: -4.47219	SlogP: 3.7044	Reactive groups: 0

Topological Properties
Globularity: 0.0249028	Sterimol/B1: 2.17404	Sterimol/B2: 3.04709	Sterimol/B3: 3.30432
Sterimol/B4: 5.64086	Sterimol/L: 16.4124

Surface and Volume Properties
Accessible surface: 481.04	Positive charged surface: 202.533	Negative charged surface: 278.507	Volume: 235.625
Hydrophobic surface: 349.14	Hydrophilic surface: 131.9

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.