MMsINC Database Search


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MMsINC code: MMs02020809

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C17H14ClN3O3/c1-10-6-12-7-11(2-5-16(12)20-10)9-19-17(22)14-8-13(21(23)24)3-4-15(14)18/h2-8,20H,9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0828 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -5.42672	SlogP: 4.23432	Reactive groups: 0

Topological Properties
Globularity: 0.0680481	Sterimol/B1: 3.03811	Sterimol/B2: 4.22265	Sterimol/B3: 5.13084
Sterimol/B4: 6.10659	Sterimol/L: 17.0623

Surface and Volume Properties
Accessible surface: 586.551	Positive charged surface: 269.858	Negative charged surface: 311.129	Volume: 301.375
Hydrophobic surface: 436.266	Hydrophilic surface: 150.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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.