MMsINC Database Search


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MMsINC code: MMs01739526

Type: Neutral
Formula: C₁₂H₉ClN₂O₅

SMILES:

Clc1cc2N(C=C(C(O)=O)C(=O)c2cc1[N+](=O)[O-])CC

InChI:

InChI=1/C12H9ClN2O5/c1-2-14-5-7(12(17)18)11(16)6-3-10(15(19)20)8(13)4-9(6)14/h3-5H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1141 kcal/mol

Physical Properties
Molecular Weight: 296.666 g/mol	logS: -3.89577	SlogP: 2.2393	Reactive groups: 1

Topological Properties
Globularity: 0.0447061	Sterimol/B1: 2.0666	Sterimol/B2: 2.56259	Sterimol/B3: 3.4257
Sterimol/B4: 8.08241	Sterimol/L: 13.1143

Surface and Volume Properties
Accessible surface: 449.51	Positive charged surface: 204.02	Negative charged surface: 245.49	Volume: 234.625
Hydrophobic surface: 219.377	Hydrophilic surface: 230.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01739527
IBS-ZINC00494956