MMsINC Database Search


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MMsINC code: MMs00491806

Type: Tautomer
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])\C=N/c1cc(ccc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.329 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -4.94611	SlogP: 4.01282	Reactive groups: 0

Topological Properties
Globularity: 0.191132	Sterimol/B1: 2.04502	Sterimol/B2: 2.5277	Sterimol/B3: 5.39693
Sterimol/B4: 6.92235	Sterimol/L: 12.467

Surface and Volume Properties
Accessible surface: 469.624	Positive charged surface: 223.804	Negative charged surface: 245.819	Volume: 246.625
Hydrophobic surface: 317.41	Hydrophilic surface: 152.214

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

search links for this molecule:

Parent related molecule:

MMs00491805
CHEMBLOCK-ZINC00059966