MMsINC Database Search


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MMsINC code: MMs00946087

Type: Neutral
Formula: C₂₀H₁₄BrN₃O₂

SMILES:

BrC=1C=Cc2n(C=1)c(Nc1cc3OCOc3cc1)c(n2)-c1ccccc1

InChI:

InChI=1/C20H14BrN3O2/c21-14-6-9-18-23-19(13-4-2-1-3-5-13)20(24(18)11-14)22-15-7-8-16-17(10-15)26-12-25-16/h1-11,22H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.97 kcal/mol

Physical Properties
Molecular Weight: 408.255 g/mol	logS: -6.05666	SlogP: 5.3514	Reactive groups: 0

Topological Properties
Globularity: 0.07782	Sterimol/B1: 2.49189	Sterimol/B2: 3.70002	Sterimol/B3: 3.76305
Sterimol/B4: 11.2938	Sterimol/L: 14.8851

Surface and Volume Properties
Accessible surface: 605.567	Positive charged surface: 308.308	Negative charged surface: 297.259	Volume: 337.75
Hydrophobic surface: 522.221	Hydrophilic surface: 83.346

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: 0

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Ions/Tautomers related molecules: no related molecules available.