MMsINC Database Search


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MMsINC code: MMs02190009

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1\C=N\NC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H10Cl2N2O3/c15-9-2-1-8(12(16)5-9)7-17-18-14(21)11-4-3-10(19)6-13(11)20/h1-7,19-20H,(H,18,21)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9802 kcal/mol

Physical Properties
Molecular Weight: 325.151 g/mol	logS: -4.28283	SlogP: 3.1685	Reactive groups: 0

Topological Properties
Globularity: 0.00234158	Sterimol/B1: 2.097	Sterimol/B2: 2.29263	Sterimol/B3: 2.5295
Sterimol/B4: 5.79285	Sterimol/L: 18.214

Surface and Volume Properties
Accessible surface: 523.566	Positive charged surface: 253.497	Negative charged surface: 270.069	Volume: 270.125
Hydrophobic surface: 372.71	Hydrophilic surface: 150.856

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

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Ions/Tautomers related molecules: no related molecules available.