MMsINC Database Search


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MMsINC code: MMs00580069

Type: Neutral
Formula: C₁₇H₉ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nc-2c(cn1)C(Oc1c-2cccc1)=O

InChI:

InChI=1/C17H9ClN2O2/c18-11-7-5-10(6-8-11)16-19-9-13-15(20-16)12-3-1-2-4-14(12)22-17(13)21/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7776 kcal/mol

Physical Properties
Molecular Weight: 308.724 g/mol	logS: -6.98317	SlogP: 3.9966	Reactive groups: 0

Topological Properties
Globularity: 0.00303381	Sterimol/B1: 2.10272	Sterimol/B2: 2.53301	Sterimol/B3: 2.55094
Sterimol/B4: 7.67379	Sterimol/L: 15.815

Surface and Volume Properties
Accessible surface: 508.688	Positive charged surface: 235.465	Negative charged surface: 262.531	Volume: 269
Hydrophobic surface: 419.92	Hydrophilic surface: 88.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.