MMsINC Database Search


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MMsINC code: MMs02996611

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O₄

SMILES:

Clc1ccc(NC(=O)/C(/Cl)=C(/O)\c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H10Cl2N2O4/c16-10-3-5-11(6-4-10)18-15(21)13(17)14(20)9-1-7-12(8-2-9)19(22)23/h1-8,20H,(H,18,21)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.348 kcal/mol

Physical Properties
Molecular Weight: 353.161 g/mol	logS: -5.89012	SlogP: 4.4612	Reactive groups: 0

Topological Properties
Globularity: 0.0437859	Sterimol/B1: 2.36847	Sterimol/B2: 3.49365	Sterimol/B3: 4.22811
Sterimol/B4: 4.35348	Sterimol/L: 19.1618

Surface and Volume Properties
Accessible surface: 547.744	Positive charged surface: 211.2	Negative charged surface: 336.544	Volume: 281.5
Hydrophobic surface: 393.789	Hydrophilic surface: 153.955

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules

MMs02996612 PUBCHEM-ZINC03121899	MMs02996615 PUBCHEM-ZINC03121899	MMs02996614 PUBCHEM-ZINC03121899
MMs02996613 PUBCHEM-ZINC03121899