MMsINC Database Search


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MMsINC code: MMs00058112

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃O₃

SMILES:

Clc1ccc(OC/C(=N\OC(=O)c2cc(Cl)ncc2)/N)cc1

InChI:

InChI=1/C14H11Cl2N3O3/c15-10-1-3-11(4-2-10)21-8-13(17)19-22-14(20)9-5-6-18-12(16)7-9/h1-7H,8H2,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.381 kcal/mol

Physical Properties
Molecular Weight: 340.166 g/mol	logS: -4.52675	SlogP: 2.8964	Reactive groups: 0

Topological Properties
Globularity: 0.00250908	Sterimol/B1: 2.37338	Sterimol/B2: 2.37672	Sterimol/B3: 2.79803
Sterimol/B4: 6.45059	Sterimol/L: 18.7589

Surface and Volume Properties
Accessible surface: 572.591	Positive charged surface: 272.553	Negative charged surface: 300.038	Volume: 282.25
Hydrophobic surface: 432.827	Hydrophilic surface: 139.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.