MMsINC Database Search


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MMsINC code: MMs01348094

Type: Tautomer
Formula: C₁₄H₈Cl₂N₂O₃

SMILES:

Clc1cc(Nc2oc3c(n2)cc(Cl)cc3)c(cc1)C(O)=O

InChI:

InChI=1/C14H8Cl2N2O3/c15-7-1-3-9(13(19)20)10(5-7)17-14-18-11-6-8(16)2-4-12(11)21-14/h1-6H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3083 kcal/mol

Physical Properties
Molecular Weight: 323.135 g/mol	logS: -5.67493	SlogP: 4.5764	Reactive groups: 0

Topological Properties
Globularity: 0.00956192	Sterimol/B1: 2.50905	Sterimol/B2: 2.59564	Sterimol/B3: 4.00479
Sterimol/B4: 6.36126	Sterimol/L: 15.3393

Surface and Volume Properties
Accessible surface: 509.639	Positive charged surface: 213.474	Negative charged surface: 296.165	Volume: 257.75
Hydrophobic surface: 366.626	Hydrophilic surface: 143.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01348093
ENAMINE-ZINC03281375