MMsINC Database Search


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MMsINC code: MMs00787081

Type: Ionized
Formula: C₁₆H₈ClN₂O₄-

SMILES:

Clc1ccc(cc1)-c1nc2c(cc([N+](=O)[O-])cc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H9ClN2O4/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(19(22)23)5-6-14(12)18-15/h1-8H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5525 kcal/mol

Physical Properties
Molecular Weight: 327.703 g/mol	logS: -6.12297	SlogP: 2.8269	Reactive groups: 0

Topological Properties
Globularity: 0.0168239	Sterimol/B1: 2.43091	Sterimol/B2: 3.09749	Sterimol/B3: 3.11176
Sterimol/B4: 6.86246	Sterimol/L: 16.7725

Surface and Volume Properties
Accessible surface: 511.266	Positive charged surface: 166.902	Negative charged surface: 335.044	Volume: 270.5
Hydrophobic surface: 331.29	Hydrophilic surface: 179.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00787080
CHEMBRIDGE-ZINC04802314