MMsINC Database Search


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MMsINC code: MMs02265074

Type: Neutral
Formula: C₁₄H₆Cl₂N₂O₃

SMILES:

Clc1cc2N(c3oc4c(n3)cc(Cl)cc4)C(Oc2cc1)=O

InChI:

InChI=1/C14H6Cl2N2O3/c15-7-1-3-11-9(5-7)17-13(20-11)18-10-6-8(16)2-4-12(10)21-14(18)19/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3612 kcal/mol

Physical Properties
Molecular Weight: 321.119 g/mol	logS: -6.58056	SlogP: 4.7851	Reactive groups: 0

Topological Properties
Globularity: 5.28987e-07	Sterimol/B1: 2.09802	Sterimol/B2: 2.09826	Sterimol/B3: 4.20343
Sterimol/B4: 6.34602	Sterimol/L: 15.6502

Surface and Volume Properties
Accessible surface: 496.313	Positive charged surface: 197.653	Negative charged surface: 298.66	Volume: 250.625
Hydrophobic surface: 394.073	Hydrophilic surface: 102.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.