MMsINC Database Search


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MMsINC code: MMs01610692

Type: Tautomer
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc(N\N=C\c2cc(O)ccc2)cc1C(O)=O

InChI:

InChI=1/C14H11ClN2O3/c15-13-5-4-10(7-12(13)14(19)20)17-16-8-9-2-1-3-11(18)6-9/h1-8,17-18H,(H,19,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6185 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -3.34865	SlogP: 3.1898	Reactive groups: 0

Topological Properties
Globularity: 0.00121021	Sterimol/B1: 2.14658	Sterimol/B2: 2.18467	Sterimol/B3: 2.94898
Sterimol/B4: 5.37353	Sterimol/L: 16.6131

Surface and Volume Properties
Accessible surface: 510.478	Positive charged surface: 265.782	Negative charged surface: 244.696	Volume: 254.5
Hydrophobic surface: 331.036	Hydrophilic surface: 179.442

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs01610691
ENAMINE-ZINC05417109