MMsINC Database Search


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MMsINC code: MMs02759845

Type: Neutral
Formula: C₂₀H₁₃BrN₂O₂

SMILES:

Brc1cc(\C=N\c2cc3nc(oc3cc2)-c2ccccc2)c(O)cc1

InChI:

InChI=1/C20H13BrN2O2/c21-15-6-8-18(24)14(10-15)12-22-16-7-9-19-17(11-16)23-20(25-19)13-4-2-1-3-5-13/h1-12,24H/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1269 kcal/mol

Physical Properties
Molecular Weight: 393.24 g/mol	logS: -7.35373	SlogP: 5.7135	Reactive groups: 0

Topological Properties
Globularity: 0.0146365	Sterimol/B1: 3.29676	Sterimol/B2: 3.50776	Sterimol/B3: 3.512
Sterimol/B4: 5.29245	Sterimol/L: 20.6003

Surface and Volume Properties
Accessible surface: 620.769	Positive charged surface: 299.805	Negative charged surface: 320.964	Volume: 328.875
Hydrophobic surface: 531.45	Hydrophilic surface: 89.319

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.