MMsINC Database Search


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MMsINC code: MMs00683114

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)-c2oc3cccnc3n2)cc1

InChI:

InChI=1/C20H14ClN3O3/c21-14-6-8-16(9-7-14)26-12-18(25)23-15-4-1-3-13(11-15)20-24-19-17(27-20)5-2-10-22-19/h1-11H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.56 kcal/mol

Physical Properties
Molecular Weight: 379.803 g/mol	logS: -7.93313	SlogP: 4.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0114693	Sterimol/B1: 2.4775	Sterimol/B2: 2.53038	Sterimol/B3: 3.03674
Sterimol/B4: 9.9075	Sterimol/L: 20.3049

Surface and Volume Properties
Accessible surface: 652.4	Positive charged surface: 347.852	Negative charged surface: 304.548	Volume: 337.25
Hydrophobic surface: 535.664	Hydrophilic surface: 116.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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.