MMsINC Database Search


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MMsINC code: MMs00824470

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1cc(/C(=N\c2ccc([N+](=O)[O-])cc2)/C)c(O)cc1

InChI:

InChI=1/C14H11ClN2O3/c1-9(13-8-10(15)2-7-14(13)18)16-11-3-5-12(6-4-11)17(19)20/h2-8,18H,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9996 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -4.77835	SlogP: 4.0945	Reactive groups: 0

Topological Properties
Globularity: 0.029035	Sterimol/B1: 2.21593	Sterimol/B2: 2.61549	Sterimol/B3: 3.27416
Sterimol/B4: 5.68965	Sterimol/L: 15.7216

Surface and Volume Properties
Accessible surface: 486.695	Positive charged surface: 201.94	Negative charged surface: 284.756	Volume: 250.5
Hydrophobic surface: 362.892	Hydrophilic surface: 123.803

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.