MMsINC Database Search


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MMsINC code: MMs00982446

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1cc(C(=O)Nc2ccc(cc2)-c2oc3cccnc3n2)c(OC)cc1

InChI:

InChI=1/C20H14ClN3O3/c1-26-16-9-6-13(21)11-15(16)19(25)23-14-7-4-12(5-8-14)20-24-18-17(27-20)3-2-10-22-18/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.424 kcal/mol

Physical Properties
Molecular Weight: 379.803 g/mol	logS: -7.90669	SlogP: 4.8041	Reactive groups: 0

Topological Properties
Globularity: 0.0110236	Sterimol/B1: 2.29894	Sterimol/B2: 2.42269	Sterimol/B3: 3.44006
Sterimol/B4: 8.44558	Sterimol/L: 20.0292

Surface and Volume Properties
Accessible surface: 632.513	Positive charged surface: 366.044	Negative charged surface: 266.469	Volume: 334.125
Hydrophobic surface: 533.822	Hydrophilic surface: 98.691

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.