MMsINC Database Search


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MMsINC code: MMs00188067

Type: Neutral
Formula: C₂₀H₁₃BrClN₃O₂

SMILES:

Brc1cc(C(=O)Nc2cccc(-c3oc4cccnc4n3)c2C)c(Cl)cc1

InChI:

InChI=1/C20H13BrClN3O2/c1-11-13(20-25-18-17(27-20)6-3-9-23-18)4-2-5-16(11)24-19(26)14-10-12(21)7-8-15(14)22/h2-10H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.667 kcal/mol

Physical Properties
Molecular Weight: 442.7 g/mol	logS: -9.10717	SlogP: 5.86642	Reactive groups: 0

Topological Properties
Globularity: 0.0205548	Sterimol/B1: 2.74381	Sterimol/B2: 3.19269	Sterimol/B3: 5.19982
Sterimol/B4: 6.80115	Sterimol/L: 18.5406

Surface and Volume Properties
Accessible surface: 629.49	Positive charged surface: 289.125	Negative charged surface: 340.365	Volume: 353.25
Hydrophobic surface: 551.972	Hydrophilic surface: 77.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.