MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02395766

Type: Tautomer
Formula: C₁₄H₁₀ClNO₃

SMILES:

Clc1cc(C(=O)\C=C(\O)/c2cccnc2)c(O)cc1

InChI:

InChI=1/C14H10ClNO3/c15-10-3-4-12(17)11(6-10)14(19)7-13(18)9-2-1-5-16-8-9/h1-8,17-18H/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9639 kcal/mol

Physical Properties
Molecular Weight: 275.691 g/mol	logS: -2.75179	SlogP: 3.2224	Reactive groups: 1

Topological Properties
Globularity: 0.0548137	Sterimol/B1: 2.55304	Sterimol/B2: 3.48198	Sterimol/B3: 4.08708
Sterimol/B4: 5.69476	Sterimol/L: 13.7365

Surface and Volume Properties
Accessible surface: 476.069	Positive charged surface: 257.577	Negative charged surface: 218.492	Volume: 241.375
Hydrophobic surface: 360.486	Hydrophilic surface: 115.583

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02395762
NCID-ZINC04707924